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-04d36f6f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-04d36f6f/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-04d36f6f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-04d36f6f/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-04d36f6f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-04d36f6f/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-04d36f6f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-04d36f6f/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-04d36f6f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-04d36f6f/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-04d36f6f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-04d36f6f/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-04d36f6f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-04d36f6f/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-04d36f6f/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-04d36f6f/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: 5 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -102.923695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.923695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.607946 (E_RNA) where: Base-Base interactions energy: -59.597 where: short stacking energy: -17.537 Base-Backbone interact. energy: -0.342 local terms energy: -49.668699 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 6.684 (S_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: 4 Temperature: 1.221429 Total energy: -80.392468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.392468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.632969 (E_RNA) where: Base-Base interactions energy: -56.013 where: short stacking energy: -23.319 Base-Backbone interact. energy: -0.835 local terms energy: -37.385895 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -2.187 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 13.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -82.864804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.864804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.922429 (E_RNA) where: Base-Base interactions energy: -43.856 where: short stacking energy: -20.902 Base-Backbone interact. energy: -0.430 local terms energy: -51.513578 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -118.167781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.167781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.241545 (E_RNA) where: Base-Base interactions energy: -78.513 where: short stacking energy: -28.521 Base-Backbone interact. energy: -0.160 local terms energy: -48.412624 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (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: 5 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -117.767736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.767736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.488916 (E_RNA) where: Base-Base interactions energy: -70.952 where: short stacking energy: -30.133 Base-Backbone interact. energy: -0.740 local terms energy: -60.796500 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 14.721 (S_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: 8 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -103.138300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.138300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.561832 (E_RNA) where: Base-Base interactions energy: -60.398 where: short stacking energy: -25.237 Base-Backbone interact. energy: -0.165 local terms energy: -54.587140 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 10.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -98.522029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.508215 (E_RNA) where: Base-Base interactions energy: -69.709 where: short stacking energy: -26.621 Base-Backbone interact. energy: 0.619 local terms energy: -41.220803 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -0.920 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -126.601095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.601095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.608416 (E_RNA) where: Base-Base interactions energy: -81.032 where: short stacking energy: -39.862 Base-Backbone interact. energy: -0.326 local terms energy: -52.387354 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (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: 5 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -144.672415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.672415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.923518 (E_RNA) where: Base-Base interactions energy: -91.057 where: short stacking energy: -33.212 Base-Backbone interact. energy: -0.143 local terms energy: -62.661251 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -182.973603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.973603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.820487 (E_RNA) where: Base-Base interactions energy: -117.879 where: short stacking energy: -51.062 Base-Backbone interact. energy: -0.268 local terms energy: -71.459495 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (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: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -103.196543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.196543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.678413 (E_RNA) where: Base-Base interactions energy: -63.506 where: short stacking energy: -25.962 Base-Backbone interact. energy: -0.324 local terms energy: -44.849018 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: 3.352 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -104.654196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.654196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.000425 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -21.415 Base-Backbone interact. energy: -0.632 local terms energy: -37.378022 where: bonds (distance) C4'-P energy: -7.164 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -194.187133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.551320 (E_RNA) where: Base-Base interactions energy: -122.624 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.128 local terms energy: -75.096050 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 8 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -218.831890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.831890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.540400 (E_RNA) where: Base-Base interactions energy: -143.899 where: short stacking energy: -59.398 Base-Backbone interact. energy: -0.594 local terms energy: -76.060170 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -149.586020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.586020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.548040 (E_RNA) where: Base-Base interactions energy: -96.536 where: short stacking energy: -39.383 Base-Backbone interact. energy: -0.060 local terms energy: -61.648497 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -118.455248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.455248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.883985 (E_RNA) where: Base-Base interactions energy: -70.404 where: short stacking energy: -24.914 Base-Backbone interact. energy: 0.157 local terms energy: -53.637076 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 5.429 (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: 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: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -116.023380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.023380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.138451 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -36.491 Base-Backbone interact. energy: 1.821 local terms energy: -60.260641 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -203.201434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.201434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.629719 (E_RNA) where: Base-Base interactions energy: -138.860 where: short stacking energy: -60.783 Base-Backbone interact. energy: 1.340 local terms energy: -68.892416 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 8 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -218.825178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.825178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.904279 (E_RNA) where: Base-Base interactions energy: -141.696 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.260 local terms energy: -76.986364 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (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: 5 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -151.003472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.003472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.596614 (E_RNA) where: Base-Base interactions energy: -100.083 where: short stacking energy: -38.998 Base-Backbone interact. energy: -0.093 local terms energy: -55.722301 where: bonds (distance) C4'-P energy: -6.555 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -111.738093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.738093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.107091 (E_RNA) where: Base-Base interactions energy: -82.088 where: short stacking energy: -30.056 Base-Backbone interact. energy: 0.543 local terms energy: -36.562767 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -4.545 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -1.287 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -131.544037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.544037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.747742 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -31.034 Base-Backbone interact. energy: -0.623 local terms energy: -56.092247 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 8 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -223.169045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.169045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.515298 (E_RNA) where: Base-Base interactions energy: -151.693 where: short stacking energy: -63.910 Base-Backbone interact. energy: 0.105 local terms energy: -75.132406 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (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: 5 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -169.553608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.553608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.971593 (E_RNA) where: Base-Base interactions energy: -108.309 where: short stacking energy: -28.715 Base-Backbone interact. energy: 2.228 local terms energy: -70.272994 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -164.099389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.099389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.927644 (E_RNA) where: Base-Base interactions energy: -104.603 where: short stacking energy: -39.930 Base-Backbone interact. energy: -0.118 local terms energy: -65.206592 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -7.718 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: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -141.790373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.667223 (E_RNA) where: Base-Base interactions energy: -96.568 where: short stacking energy: -41.661 Base-Backbone interact. energy: -1.042 local terms energy: -53.715555 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -115.025634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.025634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.651222 (E_RNA) where: Base-Base interactions energy: -73.475 where: short stacking energy: -31.269 Base-Backbone interact. energy: -0.432 local terms energy: -49.745129 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 8.626 (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: 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: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -231.806661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.806661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.923997 (E_RNA) where: Base-Base interactions energy: -147.047 where: short stacking energy: -56.293 Base-Backbone interact. energy: -0.135 local terms energy: -85.060698 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -195.813655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.813655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.656496 (E_RNA) where: Base-Base interactions energy: -131.503 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.132 local terms energy: -66.021638 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -183.413344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.413344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.521412 (E_RNA) where: Base-Base interactions energy: -120.695 where: short stacking energy: -48.492 Base-Backbone interact. energy: -0.464 local terms energy: -66.362290 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 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: 4 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -169.417024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.417024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.430025 (E_RNA) where: Base-Base interactions energy: -109.391 where: short stacking energy: -49.378 Base-Backbone interact. energy: -0.080 local terms energy: -63.292217 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -124.734517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.734517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.268684 (E_RNA) where: Base-Base interactions energy: -66.873 where: short stacking energy: -23.976 Base-Backbone interact. energy: -0.476 local terms energy: -65.937967 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -6.430 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -134.252895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.252895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.249085 (E_RNA) where: Base-Base interactions energy: -94.500 where: short stacking energy: -30.008 Base-Backbone interact. energy: 0.102 local terms energy: -42.850987 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: 0.972 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -99.356231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.752811 (E_RNA) where: Base-Base interactions energy: -56.670 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.163 local terms energy: -51.918974 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -227.132111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.132111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.955698 (E_RNA) where: Base-Base interactions energy: -147.714 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.167 local terms energy: -80.075040 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -200.693835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.693835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.245682 (E_RNA) where: Base-Base interactions energy: -130.907 where: short stacking energy: -46.865 Base-Backbone interact. energy: -0.312 local terms energy: -72.026689 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 2.552 (S_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: 11 Temperature: 1.028571 Total energy: -195.522824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.522824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.533776 (E_RNA) where: Base-Base interactions energy: -129.340 where: short stacking energy: -50.474 Base-Backbone interact. energy: -0.077 local terms energy: -67.832856 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -11.971 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -148.024667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.024667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.943568 (E_RNA) where: Base-Base interactions energy: -92.981 where: short stacking energy: -38.036 Base-Backbone interact. energy: -0.190 local terms energy: -59.268540 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 7 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -146.196285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.196285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.329135 (E_RNA) where: Base-Base interactions energy: -87.947 where: short stacking energy: -39.056 Base-Backbone interact. energy: 2.777 local terms energy: -65.158782 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -126.669132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.669132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.180003 (E_RNA) where: Base-Base interactions energy: -75.086 where: short stacking energy: -27.296 Base-Backbone interact. energy: 1.227 local terms energy: -58.320318 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -107.344147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.344147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.155368 (E_RNA) where: Base-Base interactions energy: -55.108 where: short stacking energy: -17.993 Base-Backbone interact. energy: -0.817 local terms energy: -59.230489 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -225.599687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.599687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.696559 (E_RNA) where: Base-Base interactions energy: -145.468 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.241 local terms energy: -80.803060 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -197.251655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.251655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.366356 (E_RNA) where: Base-Base interactions energy: -128.245 where: short stacking energy: -46.547 Base-Backbone interact. energy: -0.081 local terms energy: -71.040291 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -10.841 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -177.274838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.274838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.627907 (E_RNA) where: Base-Base interactions energy: -121.207 where: short stacking energy: -48.649 Base-Backbone interact. energy: -0.290 local terms energy: -59.130088 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -140.530582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.530582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.519838 (E_RNA) where: Base-Base interactions energy: -86.086 where: short stacking energy: -39.409 Base-Backbone interact. energy: -0.201 local terms energy: -60.232903 where: bonds (distance) C4'-P energy: -10.461 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 5.989 (S_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: 12 Temperature: 1.157143 Total energy: -154.507734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.507734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.969193 (E_RNA) where: Base-Base interactions energy: -99.109 where: short stacking energy: -41.764 Base-Backbone interact. energy: 1.401 local terms energy: -60.261143 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -6.309 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: 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: 2 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -123.149729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.149729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.236939 (E_RNA) where: Base-Base interactions energy: -70.151 where: short stacking energy: -23.727 Base-Backbone interact. energy: -0.544 local terms energy: -58.542190 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -123.033148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.033148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.185894 (E_RNA) where: Base-Base interactions energy: -89.023 where: short stacking energy: -29.285 Base-Backbone interact. energy: -0.241 local terms energy: -41.922101 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: 2.123 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -224.464532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.464532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.572809 (E_RNA) where: Base-Base interactions energy: -149.713 where: short stacking energy: -57.722 Base-Backbone interact. energy: -0.338 local terms energy: -74.912647 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -202.492043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.492043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.688685 (E_RNA) where: Base-Base interactions energy: -137.519 where: short stacking energy: -51.162 Base-Backbone interact. energy: -0.100 local terms energy: -67.069213 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -9.260 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -175.466645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.466645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.280608 (E_RNA) where: Base-Base interactions energy: -120.273 where: short stacking energy: -42.700 Base-Backbone interact. energy: 2.405 local terms energy: -60.536104 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -9.168 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -175.710908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.710908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.096584 (E_RNA) where: Base-Base interactions energy: -114.045 where: short stacking energy: -43.758 Base-Backbone interact. energy: 1.115 local terms energy: -64.165716 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -6.123 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: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -146.259477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.259477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.387263 (E_RNA) where: Base-Base interactions energy: -86.498 where: short stacking energy: -38.736 Base-Backbone interact. energy: -0.391 local terms energy: -62.807003 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 2 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -126.238603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.948278 (E_RNA) where: Base-Base interactions energy: -82.456 where: short stacking energy: -24.420 Base-Backbone interact. energy: -1.222 local terms energy: -46.271005 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -144.577457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.577457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.840229 (E_RNA) where: Base-Base interactions energy: -96.886 where: short stacking energy: -43.815 Base-Backbone interact. energy: -0.193 local terms energy: -55.546952 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -10.923 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -232.295771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.295771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.708062 (E_RNA) where: Base-Base interactions energy: -151.486 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.263 local terms energy: -81.626098 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -190.516353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.516353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.403765 (E_RNA) where: Base-Base interactions energy: -125.052 where: short stacking energy: -44.868 Base-Backbone interact. energy: -0.118 local terms energy: -69.234147 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -182.296652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.296652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.492603 (E_RNA) where: Base-Base interactions energy: -116.821 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.184 local terms energy: -68.487306 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -9.104 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -156.739404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.739404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.953932 (E_RNA) where: Base-Base interactions energy: -102.196 where: short stacking energy: -32.685 Base-Backbone interact. energy: -0.094 local terms energy: -56.663326 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -5.877 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 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: 4 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -141.171649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.171649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.012932 (E_RNA) where: Base-Base interactions energy: -85.485 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.089 local terms energy: -61.673705 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -133.727685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.727685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.948945 (E_RNA) where: Base-Base interactions energy: -89.408 where: short stacking energy: -43.882 Base-Backbone interact. energy: -0.062 local terms energy: -53.118259 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -124.850989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.850989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.085739 (E_RNA) where: Base-Base interactions energy: -84.886 where: short stacking energy: -30.866 Base-Backbone interact. energy: 4.155 local terms energy: -48.355062 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -238.235018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.235018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.252280 (E_RNA) where: Base-Base interactions energy: -157.636 where: short stacking energy: -70.285 Base-Backbone interact. energy: -0.100 local terms energy: -81.968895 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -188.515694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.515694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.319313 (E_RNA) where: Base-Base interactions energy: -130.019 where: short stacking energy: -44.752 Base-Backbone interact. energy: -0.026 local terms energy: -62.355515 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -175.514734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.514734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.715625 (E_RNA) where: Base-Base interactions energy: -108.532 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.069 local terms energy: -68.200083 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 7 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -161.487136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.487136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.698231 (E_RNA) where: Base-Base interactions energy: -108.248 where: short stacking energy: -42.047 Base-Backbone interact. energy: -0.058 local terms energy: -56.392164 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 3.211 (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: 15 Temperature: 1.221429 Total energy: -156.143129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.143129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.655746 (E_RNA) where: Base-Base interactions energy: -102.199 where: short stacking energy: -42.380 Base-Backbone interact. energy: -0.053 local terms energy: -57.403319 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -8.661 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -8.890 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -143.545634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.545634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.099976 (E_RNA) where: Base-Base interactions energy: -99.582 where: short stacking energy: -36.637 Base-Backbone interact. energy: -0.026 local terms energy: -47.654855 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -82.875407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.875407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.177640 (E_RNA) where: Base-Base interactions energy: -45.582 where: short stacking energy: -13.892 Base-Backbone interact. energy: -0.615 local terms energy: -45.980899 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -3.463 tors. eta vs tors. theta energy: 5.458 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -221.257232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.934179 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.012 local terms energy: -77.293503 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -193.597426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.597426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.181956 (E_RNA) where: Base-Base interactions energy: -127.596 where: short stacking energy: -50.423 Base-Backbone interact. energy: -0.125 local terms energy: -68.477318 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -189.512940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.512940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.525609 (E_RNA) where: Base-Base interactions energy: -122.406 where: short stacking energy: -53.541 Base-Backbone interact. energy: -0.030 local terms energy: -72.089215 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -10.949 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -155.650375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.650375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.528652 (E_RNA) where: Base-Base interactions energy: -105.640 where: short stacking energy: -45.883 Base-Backbone interact. energy: -0.133 local terms energy: -55.755414 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -10.625 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 5.878 (S_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: 16 Temperature: 1.221429 Total energy: -161.232805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.232805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.582517 (E_RNA) where: Base-Base interactions energy: -103.857 where: short stacking energy: -38.397 Base-Backbone interact. energy: -0.465 local terms energy: -62.260314 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -149.526172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.526172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.214627 (E_RNA) where: Base-Base interactions energy: -95.031 where: short stacking energy: -42.177 Base-Backbone interact. energy: -0.390 local terms energy: -58.077514 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -109.208841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.208841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.221293 (E_RNA) where: Base-Base interactions energy: -65.227 where: short stacking energy: -27.862 Base-Backbone interact. energy: -0.218 local terms energy: -47.775795 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: 0.711 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -215.922120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.922120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.134013 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -54.060 Base-Backbone interact. energy: -0.062 local terms energy: -80.084813 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -198.560674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.560674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.861768 (E_RNA) where: Base-Base interactions energy: -120.402 where: short stacking energy: -43.371 Base-Backbone interact. energy: -0.016 local terms energy: -78.626275 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -197.327434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.327434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.762935 (E_RNA) where: Base-Base interactions energy: -130.594 where: short stacking energy: -45.473 Base-Backbone interact. energy: -0.115 local terms energy: -71.054059 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -170.763837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.763837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.077591 (E_RNA) where: Base-Base interactions energy: -114.301 where: short stacking energy: -47.280 Base-Backbone interact. energy: -0.285 local terms energy: -63.491566 where: bonds (distance) C4'-P energy: -11.128 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -181.798593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.798593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.977510 (E_RNA) where: Base-Base interactions energy: -125.091 where: short stacking energy: -49.642 Base-Backbone interact. energy: -0.335 local terms energy: -59.552093 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -13.287 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -185.602330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.602330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.275510 (E_RNA) where: Base-Base interactions energy: -123.338 where: short stacking energy: -52.057 Base-Backbone interact. energy: -0.027 local terms energy: -66.910828 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -147.753676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.753676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.352932 (E_RNA) where: Base-Base interactions energy: -83.551 where: short stacking energy: -29.220 Base-Backbone interact. energy: -0.525 local terms energy: -68.276327 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -109.325868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.325868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.561712 (E_RNA) where: Base-Base interactions energy: -77.018 where: short stacking energy: -22.816 Base-Backbone interact. energy: 0.753 local terms energy: -42.297557 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: 1.547 Dist. restrs. and SS energy: 9.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -224.786825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.786825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.957630 (E_RNA) where: Base-Base interactions energy: -144.760 where: short stacking energy: -60.566 Base-Backbone interact. energy: -0.019 local terms energy: -80.180632 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -200.689924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.689924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.139859 (E_RNA) where: Base-Base interactions energy: -129.632 where: short stacking energy: -55.816 Base-Backbone interact. energy: -0.051 local terms energy: -72.456969 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -186.869037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.869037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.259552 (E_RNA) where: Base-Base interactions energy: -117.266 where: short stacking energy: -47.034 Base-Backbone interact. energy: -0.039 local terms energy: -72.954805 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -171.715696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.715696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.251275 (E_RNA) where: Base-Base interactions energy: -108.005 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.244 local terms energy: -69.001937 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -180.739066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.739066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.579063 (E_RNA) where: Base-Base interactions energy: -124.181 where: short stacking energy: -45.917 Base-Backbone interact. energy: -0.071 local terms energy: -60.327422 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -154.377601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.377601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.701306 (E_RNA) where: Base-Base interactions energy: -106.393 where: short stacking energy: -37.471 Base-Backbone interact. energy: -0.104 local terms energy: -51.235237 where: bonds (distance) C4'-P energy: -4.711 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -151.771798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.771798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.102307 (E_RNA) where: Base-Base interactions energy: -95.181 where: short stacking energy: -32.781 Base-Backbone interact. energy: -0.340 local terms energy: -60.581935 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -102.898391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.898391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.949207 (E_RNA) where: Base-Base interactions energy: -66.297 where: short stacking energy: -33.127 Base-Backbone interact. energy: -0.179 local terms energy: -46.473354 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -12.206 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 10.051 (S_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: 19 Temperature: 0.900000 Total energy: -222.211360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.211360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.353880 (E_RNA) where: Base-Base interactions energy: -145.229 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.051 local terms energy: -77.354235 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -211.615409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.103791 (E_RNA) where: Base-Base interactions energy: -135.672 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.180 local terms energy: -78.251735 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 2.488 (S_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: 19 Temperature: 1.028571 Total energy: -178.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.125145 (E_RNA) where: Base-Base interactions energy: -114.918 where: short stacking energy: -31.470 Base-Backbone interact. energy: 2.026 local terms energy: -69.232842 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 3.898 (S_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: 19 Temperature: 1.092857 Total energy: -193.041532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.041532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.473765 (E_RNA) where: Base-Base interactions energy: -128.775 where: short stacking energy: -45.459 Base-Backbone interact. energy: -0.083 local terms energy: -68.615208 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -178.674659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.674659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.269072 (E_RNA) where: Base-Base interactions energy: -112.144 where: short stacking energy: -46.386 Base-Backbone interact. energy: -0.931 local terms energy: -70.194474 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 4.594 (S_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: 19 Temperature: 1.221429 Total energy: -180.334757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.334757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.004125 (E_RNA) where: Base-Base interactions energy: -114.227 where: short stacking energy: -39.229 Base-Backbone interact. energy: -0.110 local terms energy: -68.156444 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -152.200566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.200566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.974378 (E_RNA) where: Base-Base interactions energy: -97.403 where: short stacking energy: -38.193 Base-Backbone interact. energy: -0.541 local terms energy: -59.030855 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -107.983391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.983391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.805675 (E_RNA) where: Base-Base interactions energy: -66.067 where: short stacking energy: -27.555 Base-Backbone interact. energy: 4.106 local terms energy: -54.844811 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 8.822 (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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -222.992787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.992787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.170527 (E_RNA) where: Base-Base interactions energy: -150.420 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.197 local terms energy: -72.995416 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -216.218736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.218736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.271092 (E_RNA) where: Base-Base interactions energy: -146.259 where: short stacking energy: -68.002 Base-Backbone interact. energy: -0.296 local terms energy: -70.715510 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -19.191 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -193.719960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.719960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.643044 (E_RNA) where: Base-Base interactions energy: -126.759 where: short stacking energy: -50.735 Base-Backbone interact. energy: -0.078 local terms energy: -70.806428 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 3.923 (S_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: 20 Temperature: 1.092857 Total energy: -182.445656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.445656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.791461 (E_RNA) where: Base-Base interactions energy: -114.713 where: short stacking energy: -39.837 Base-Backbone interact. energy: -0.274 local terms energy: -71.804233 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 4.346 (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: 7 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -164.894909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.894909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.838401 (E_RNA) where: Base-Base interactions energy: -110.813 where: short stacking energy: -44.986 Base-Backbone interact. energy: 2.445 local terms energy: -60.470442 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -12.150 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -180.379643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.379643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.352427 (E_RNA) where: Base-Base interactions energy: -117.277 where: short stacking energy: -49.975 Base-Backbone interact. energy: -0.157 local terms energy: -67.918598 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -13.288 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: 20 Temperature: 1.285714 Total energy: -127.530633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.530633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.998512 (E_RNA) where: Base-Base interactions energy: -78.435 where: short stacking energy: -24.684 Base-Backbone interact. energy: -0.102 local terms energy: -59.461184 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -115.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.157475 (E_RNA) where: Base-Base interactions energy: -66.294 where: short stacking energy: -26.079 Base-Backbone interact. energy: 0.240 local terms energy: -59.104231 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -219.523030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.523030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.709725 (E_RNA) where: Base-Base interactions energy: -143.836 where: short stacking energy: -60.438 Base-Backbone interact. energy: 0.005 local terms energy: -77.120899 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -196.549225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.549225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.981482 (E_RNA) where: Base-Base interactions energy: -135.788 where: short stacking energy: -49.991 Base-Backbone interact. energy: -1.044 local terms energy: -63.149501 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -14.494 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: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -209.058737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.058737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.735889 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -58.469 Base-Backbone interact. energy: 2.029 local terms energy: -74.262334 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -170.399035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.399035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.389410 (E_RNA) where: Base-Base interactions energy: -105.485 where: short stacking energy: -38.182 Base-Backbone interact. energy: 0.410 local terms energy: -70.314799 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -166.954777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.954777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.039515 (E_RNA) where: Base-Base interactions energy: -107.726 where: short stacking energy: -28.140 Base-Backbone interact. energy: -0.205 local terms energy: -63.700077 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -182.252732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.252732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.018593 (E_RNA) where: Base-Base interactions energy: -121.486 where: short stacking energy: -44.740 Base-Backbone interact. energy: -0.336 local terms energy: -63.197090 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -130.507256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.507256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.119158 (E_RNA) where: Base-Base interactions energy: -79.375 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.079 local terms energy: -53.664752 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -108.079446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.079446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.541364 (E_RNA) where: Base-Base interactions energy: -63.425 where: short stacking energy: -17.656 Base-Backbone interact. energy: -0.575 local terms energy: -49.133523 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: 1.574 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -234.216792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.216792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.483539 (E_RNA) where: Base-Base interactions energy: -149.976 where: short stacking energy: -66.852 Base-Backbone interact. energy: -0.184 local terms energy: -85.639599 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -18.339 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -197.814427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.814427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.026492 (E_RNA) where: Base-Base interactions energy: -122.959 where: short stacking energy: -43.489 Base-Backbone interact. energy: -0.021 local terms energy: -78.046651 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -6.938 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -189.779958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.779958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.605254 (E_RNA) where: Base-Base interactions energy: -127.474 where: short stacking energy: -57.520 Base-Backbone interact. energy: -0.172 local terms energy: -68.959718 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -14.328 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -196.767546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.767546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.948737 (E_RNA) where: Base-Base interactions energy: -121.730 where: short stacking energy: -55.404 Base-Backbone interact. energy: -0.276 local terms energy: -80.725656 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -172.638820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.638820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.925114 (E_RNA) where: Base-Base interactions energy: -115.038 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.288 local terms energy: -59.598770 where: bonds (distance) C4'-P energy: -6.390 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -6.692 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -161.407305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.407305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.647037 (E_RNA) where: Base-Base interactions energy: -108.064 where: short stacking energy: -35.343 Base-Backbone interact. energy: -0.085 local terms energy: -58.258355 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -8.789 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -130.041786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.041786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.226965 (E_RNA) where: Base-Base interactions energy: -81.310 where: short stacking energy: -30.727 Base-Backbone interact. energy: -0.407 local terms energy: -53.509184 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -116.480620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.480620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.613044 (E_RNA) where: Base-Base interactions energy: -71.559 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.298 local terms energy: -49.755835 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 5.132 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -235.500979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.500979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.772148 (E_RNA) where: Base-Base interactions energy: -159.800 where: short stacking energy: -70.494 Base-Backbone interact. energy: -0.425 local terms energy: -76.206848 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -182.427063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.427063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.886095 (E_RNA) where: Base-Base interactions energy: -118.975 where: short stacking energy: -46.000 Base-Backbone interact. energy: -0.178 local terms energy: -70.733343 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -221.915631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.915631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.953661 (E_RNA) where: Base-Base interactions energy: -144.381 where: short stacking energy: -65.036 Base-Backbone interact. energy: -0.107 local terms energy: -81.465510 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -19.248 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -202.274299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.274299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.879518 (E_RNA) where: Base-Base interactions energy: -124.362 where: short stacking energy: -53.074 Base-Backbone interact. energy: -0.142 local terms energy: -81.086896 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -162.079915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.079915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.842503 (E_RNA) where: Base-Base interactions energy: -100.635 where: short stacking energy: -36.775 Base-Backbone interact. energy: -0.387 local terms energy: -65.819859 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -1.135 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 4.763 (S_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: 23 Temperature: 1.221429 Total energy: -162.712497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.712497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.258071 (E_RNA) where: Base-Base interactions energy: -105.959 where: short stacking energy: -42.346 Base-Backbone interact. energy: -0.191 local terms energy: -62.260016 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -129.558484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.558484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.140844 (E_RNA) where: Base-Base interactions energy: -81.312 where: short stacking energy: -27.127 Base-Backbone interact. energy: -0.262 local terms energy: -50.567249 where: bonds (distance) C4'-P energy: -9.819 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: 0.388 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -135.900242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.900242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.980322 (E_RNA) where: Base-Base interactions energy: -91.151 where: short stacking energy: -36.958 Base-Backbone interact. energy: -0.022 local terms energy: -49.807244 where: bonds (distance) C4'-P energy: -4.201 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -238.024205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.024205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.758947 (E_RNA) where: Base-Base interactions energy: -149.787 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.472 local terms energy: -88.500630 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -19.159 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -185.077115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.077115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.332566 (E_RNA) where: Base-Base interactions energy: -124.173 where: short stacking energy: -52.734 Base-Backbone interact. energy: -0.056 local terms energy: -67.103687 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 6.255 (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: 6 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -223.403360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.403360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.055016 (E_RNA) where: Base-Base interactions energy: -146.927 where: short stacking energy: -60.987 Base-Backbone interact. energy: -0.059 local terms energy: -80.068969 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 3.652 (S_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: 24 Temperature: 1.092857 Total energy: -187.941502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.941502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.638554 (E_RNA) where: Base-Base interactions energy: -115.099 where: short stacking energy: -52.483 Base-Backbone interact. energy: 1.049 local terms energy: -78.588434 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -184.128319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.128319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.539760 (E_RNA) where: Base-Base interactions energy: -119.581 where: short stacking energy: -43.306 Base-Backbone interact. energy: -0.227 local terms energy: -69.671435 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -156.008600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.008600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.218868 (E_RNA) where: Base-Base interactions energy: -105.728 where: short stacking energy: -39.576 Base-Backbone interact. energy: -0.350 local terms energy: -54.140797 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -6.296 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -153.192933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.192933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.552988 (E_RNA) where: Base-Base interactions energy: -93.487 where: short stacking energy: -38.740 Base-Backbone interact. energy: 0.499 local terms energy: -61.565541 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -9.765 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -130.978397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.978397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.037770 (E_RNA) where: Base-Base interactions energy: -87.404 where: short stacking energy: -29.460 Base-Backbone interact. energy: 2.512 local terms energy: -51.593951 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -9.628 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 5.059 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -233.090039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.090039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.298128 (E_RNA) where: Base-Base interactions energy: -153.573 where: short stacking energy: -63.542 Base-Backbone interact. energy: -0.497 local terms energy: -79.227840 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -16.839 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -216.485038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.485038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.380200 (E_RNA) where: Base-Base interactions energy: -140.598 where: short stacking energy: -64.803 Base-Backbone interact. energy: -0.158 local terms energy: -78.822032 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -182.538731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.538731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.132712 (E_RNA) where: Base-Base interactions energy: -118.118 where: short stacking energy: -53.464 Base-Backbone interact. energy: 1.088 local terms energy: -73.103206 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 7.594 (S_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: 25 Temperature: 1.092857 Total energy: -158.048774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.048774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.449007 (E_RNA) where: Base-Base interactions energy: -99.054 where: short stacking energy: -32.931 Base-Backbone interact. energy: -0.153 local terms energy: -65.564512 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -191.438071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.438071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.689637 (E_RNA) where: Base-Base interactions energy: -125.378 where: short stacking energy: -53.733 Base-Backbone interact. energy: -0.208 local terms energy: -68.103345 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -182.106222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.106222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.128218 (E_RNA) where: Base-Base interactions energy: -122.387 where: short stacking energy: -37.803 Base-Backbone interact. energy: -0.116 local terms energy: -60.625425 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -172.701243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.701243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.788467 (E_RNA) where: Base-Base interactions energy: -109.098 where: short stacking energy: -41.623 Base-Backbone interact. energy: -0.062 local terms energy: -66.628486 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 3.087 (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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -124.141568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.141568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.455756 (E_RNA) where: Base-Base interactions energy: -81.126 where: short stacking energy: -34.239 Base-Backbone interact. energy: -0.886 local terms energy: -47.443828 where: bonds (distance) C4'-P energy: -8.256 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -10.801 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -6.178 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -240.851279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.851279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.950006 (E_RNA) where: Base-Base interactions energy: -159.428 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.393 local terms energy: -81.129156 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -229.225166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.225166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.309248 (E_RNA) where: Base-Base interactions energy: -146.370 where: short stacking energy: -61.785 Base-Backbone interact. energy: -0.189 local terms energy: -86.749703 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -196.936389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.936389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.553983 (E_RNA) where: Base-Base interactions energy: -122.930 where: short stacking energy: -52.690 Base-Backbone interact. energy: 1.503 local terms energy: -81.127105 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 5.618 (S_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: -166.607228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.607228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.809442 (E_RNA) where: Base-Base interactions energy: -106.769 where: short stacking energy: -29.703 Base-Backbone interact. energy: -0.136 local terms energy: -66.698296 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -171.428316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.428316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.602048 (E_RNA) where: Base-Base interactions energy: -113.541 where: short stacking energy: -45.410 Base-Backbone interact. energy: -0.128 local terms energy: -63.933145 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -12.763 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -170.327975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.327975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.182833 (E_RNA) where: Base-Base interactions energy: -109.051 where: short stacking energy: -49.725 Base-Backbone interact. energy: -0.418 local terms energy: -66.055095 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -164.205544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.205544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.518534 (E_RNA) where: Base-Base interactions energy: -107.622 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.258 local terms energy: -61.639119 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -120.759792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.759792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.435341 (E_RNA) where: Base-Base interactions energy: -82.887 where: short stacking energy: -35.694 Base-Backbone interact. energy: 0.170 local terms energy: -48.718079 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -6.830 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 10.676 (S_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: 27 Temperature: 0.900000 Total energy: -243.943881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.943881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.100632 (E_RNA) where: Base-Base interactions energy: -156.492 where: short stacking energy: -65.301 Base-Backbone interact. energy: -0.321 local terms energy: -87.287709 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -21.080 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: 27 Temperature: 0.964286 Total energy: -189.064937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.064937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.068005 (E_RNA) where: Base-Base interactions energy: -127.863 where: short stacking energy: -54.255 Base-Backbone interact. energy: 5.690 local terms energy: -70.895062 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -201.120113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.120113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.572376 (E_RNA) where: Base-Base interactions energy: -137.872 where: short stacking energy: -51.799 Base-Backbone interact. energy: -0.134 local terms energy: -68.565879 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -177.021256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.021256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.837776 (E_RNA) where: Base-Base interactions energy: -116.046 where: short stacking energy: -42.624 Base-Backbone interact. energy: -0.186 local terms energy: -63.605578 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -164.486965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.486965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.672368 (E_RNA) where: Base-Base interactions energy: -111.941 where: short stacking energy: -40.631 Base-Backbone interact. energy: -0.150 local terms energy: -66.043392 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -157.659477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.659477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.588593 (E_RNA) where: Base-Base interactions energy: -98.735 where: short stacking energy: -40.939 Base-Backbone interact. energy: -0.236 local terms energy: -65.317369 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -130.090176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.090176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.710665 (E_RNA) where: Base-Base interactions energy: -88.951 where: short stacking energy: -31.330 Base-Backbone interact. energy: 1.902 local terms energy: -52.660898 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -1.859 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 9.620 (S_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: -127.141038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.141038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.333067 (E_RNA) where: Base-Base interactions energy: -84.546 where: short stacking energy: -29.473 Base-Backbone interact. energy: -0.496 local terms energy: -51.291200 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -12.472 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -232.832223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.832223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.997016 (E_RNA) where: Base-Base interactions energy: -158.413 where: short stacking energy: -70.620 Base-Backbone interact. energy: -0.524 local terms energy: -74.184180 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -194.000924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.000924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.814174 (E_RNA) where: Base-Base interactions energy: -123.846 where: short stacking energy: -56.875 Base-Backbone interact. energy: -0.320 local terms energy: -77.647674 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -189.754639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.754639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.007226 (E_RNA) where: Base-Base interactions energy: -127.795 where: short stacking energy: -51.349 Base-Backbone interact. energy: -0.083 local terms energy: -62.147966 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -192.560986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.560986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.006226 (E_RNA) where: Base-Base interactions energy: -126.425 where: short stacking energy: -51.403 Base-Backbone interact. energy: -0.279 local terms energy: -72.302152 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 6.445 (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: 28 Temperature: 1.157143 Total energy: -167.890765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.890765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.059328 (E_RNA) where: Base-Base interactions energy: -105.072 where: short stacking energy: -42.522 Base-Backbone interact. energy: 0.305 local terms energy: -67.292210 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -9.160 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -12.487 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -147.863961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.863961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.248035 (E_RNA) where: Base-Base interactions energy: -103.624 where: short stacking energy: -28.299 Base-Backbone interact. energy: 1.041 local terms energy: -53.965006 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -6.054 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -143.028101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.028101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.601663 (E_RNA) where: Base-Base interactions energy: -95.769 where: short stacking energy: -25.872 Base-Backbone interact. energy: -0.676 local terms energy: -53.157103 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -110.656431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.656431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.670879 (E_RNA) where: Base-Base interactions energy: -64.240 where: short stacking energy: -19.690 Base-Backbone interact. energy: -0.048 local terms energy: -51.383159 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -3.382 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 5.014 (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: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -241.357458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.357458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.421379 (E_RNA) where: Base-Base interactions energy: -163.078 where: short stacking energy: -73.341 Base-Backbone interact. energy: -0.565 local terms energy: -78.597912 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -179.881461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.881461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.298847 (E_RNA) where: Base-Base interactions energy: -120.224 where: short stacking energy: -45.835 Base-Backbone interact. energy: -0.394 local terms energy: -67.959434 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 7.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -185.683862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.683862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.837026 (E_RNA) where: Base-Base interactions energy: -121.996 where: short stacking energy: -40.795 Base-Backbone interact. energy: -0.181 local terms energy: -63.660304 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -183.345443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.345443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.073451 (E_RNA) where: Base-Base interactions energy: -112.702 where: short stacking energy: -44.841 Base-Backbone interact. energy: -0.149 local terms energy: -74.222379 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 3.728 (S_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: 29 Temperature: 1.157143 Total energy: -172.538959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.538959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.350199 (E_RNA) where: Base-Base interactions energy: -111.990 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.227 local terms energy: -66.133704 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -10.637 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -172.795194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.795194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.827958 (E_RNA) where: Base-Base interactions energy: -108.589 where: short stacking energy: -37.265 Base-Backbone interact. energy: -0.301 local terms energy: -67.346482 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -147.149963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.149963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.499551 (E_RNA) where: Base-Base interactions energy: -99.274 where: short stacking energy: -28.440 Base-Backbone interact. energy: -0.376 local terms energy: -51.849400 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -1.270 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 4.350 (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: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -128.844394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.844394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.019708 (E_RNA) where: Base-Base interactions energy: -83.919 where: short stacking energy: -19.403 Base-Backbone interact. energy: -0.391 local terms energy: -52.709452 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -241.009397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.009397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.412641 (E_RNA) where: Base-Base interactions energy: -159.777 where: short stacking energy: -74.628 Base-Backbone interact. energy: -0.456 local terms energy: -81.347679 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -180.304145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.304145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.822592 (E_RNA) where: Base-Base interactions energy: -108.851 where: short stacking energy: -54.007 Base-Backbone interact. energy: 0.276 local terms energy: -80.253593 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -15.303 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -193.653711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.653711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.683116 (E_RNA) where: Base-Base interactions energy: -131.121 where: short stacking energy: -45.701 Base-Backbone interact. energy: 0.591 local terms energy: -67.753329 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -184.095512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.095512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.388800 (E_RNA) where: Base-Base interactions energy: -115.935 where: short stacking energy: -36.441 Base-Backbone interact. energy: -0.080 local terms energy: -68.374337 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -198.406806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.406806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.500767 (E_RNA) where: Base-Base interactions energy: -129.601 where: short stacking energy: -54.490 Base-Backbone interact. energy: -0.227 local terms energy: -71.672680 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -173.799467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.799467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.434331 (E_RNA) where: Base-Base interactions energy: -123.749 where: short stacking energy: -47.922 Base-Backbone interact. energy: -0.193 local terms energy: -51.491586 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -11.484 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -136.363957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.363957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.683512 (E_RNA) where: Base-Base interactions energy: -94.619 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.191 local terms energy: -47.873228 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -8.881 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 6.320 (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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -111.469319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.469319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.720123 (E_RNA) where: Base-Base interactions energy: -70.536 where: short stacking energy: -22.861 Base-Backbone interact. energy: -0.456 local terms energy: -47.701629 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -7.215 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -234.384503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.384503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.869929 (E_RNA) where: Base-Base interactions energy: -157.094 where: short stacking energy: -69.437 Base-Backbone interact. energy: -0.300 local terms energy: -77.476244 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -20.929 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: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -206.988560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.988560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.241197 (E_RNA) where: Base-Base interactions energy: -136.807 where: short stacking energy: -47.960 Base-Backbone interact. energy: -0.253 local terms energy: -74.994359 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -198.875461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.875461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.681999 (E_RNA) where: Base-Base interactions energy: -132.947 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.034 local terms energy: -74.700605 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 8.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -191.349815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.349815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.171909 (E_RNA) where: Base-Base interactions energy: -124.162 where: short stacking energy: -53.498 Base-Backbone interact. energy: -0.187 local terms energy: -70.822773 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -15.800 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -195.374881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.374881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.913062 (E_RNA) where: Base-Base interactions energy: -129.366 where: short stacking energy: -57.272 Base-Backbone interact. energy: -0.089 local terms energy: -66.772405 where: bonds (distance) C4'-P energy: -9.143 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -13.289 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -158.025055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.025055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.284531 (E_RNA) where: Base-Base interactions energy: -101.490 where: short stacking energy: -37.586 Base-Backbone interact. energy: -0.525 local terms energy: -58.270007 where: bonds (distance) C4'-P energy: -9.132 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -3.989 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -109.272153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.272153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.095398 (E_RNA) where: Base-Base interactions energy: -70.933 where: short stacking energy: -21.961 Base-Backbone interact. energy: -0.677 local terms energy: -46.484968 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -1.635 tors. eta vs tors. theta energy: -2.736 Dist. restrs. and SS energy: 8.823 (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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -143.110399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.110399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.578007 (E_RNA) where: Base-Base interactions energy: -86.074 where: short stacking energy: -36.395 Base-Backbone interact. energy: -0.392 local terms energy: -63.175847 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -231.479437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.479437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.875507 (E_RNA) where: Base-Base interactions energy: -148.072 where: short stacking energy: -64.617 Base-Backbone interact. energy: -0.460 local terms energy: -83.799744 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -218.007229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.007229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.756657 (E_RNA) where: Base-Base interactions energy: -144.043 where: short stacking energy: -63.220 Base-Backbone interact. energy: -0.274 local terms energy: -76.439634 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -17.403 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -186.950784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.950784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.963976 (E_RNA) where: Base-Base interactions energy: -119.654 where: short stacking energy: -48.552 Base-Backbone interact. energy: -0.026 local terms energy: -71.283672 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -200.487251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.487251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.878565 (E_RNA) where: Base-Base interactions energy: -139.202 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.005 local terms energy: -67.688978 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -184.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.389318 (E_RNA) where: Base-Base interactions energy: -121.768 where: short stacking energy: -50.717 Base-Backbone interact. energy: -0.017 local terms energy: -63.604310 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -168.501379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.501379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.147772 (E_RNA) where: Base-Base interactions energy: -118.693 where: short stacking energy: -46.649 Base-Backbone interact. energy: -0.317 local terms energy: -59.838928 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -131.315677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.315677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.340452 (E_RNA) where: Base-Base interactions energy: -85.372 where: short stacking energy: -33.926 Base-Backbone interact. energy: -0.287 local terms energy: -56.681155 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -112.617584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.617584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.148419 (E_RNA) where: Base-Base interactions energy: -73.985 where: short stacking energy: -23.780 Base-Backbone interact. energy: 0.712 local terms energy: -44.875303 where: bonds (distance) C4'-P energy: -9.508 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: 2.895 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -238.247014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.247014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.303727 (E_RNA) where: Base-Base interactions energy: -159.408 where: short stacking energy: -70.412 Base-Backbone interact. energy: -0.447 local terms energy: -78.750985 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -206.085619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.085619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.474455 (E_RNA) where: Base-Base interactions energy: -132.503 where: short stacking energy: -58.607 Base-Backbone interact. energy: 0.069 local terms energy: -76.040402 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -19.406 Dist. restrs. and SS energy: 2.389 (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: 33 Temperature: 1.028571 Total energy: -203.894180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.894180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.789233 (E_RNA) where: Base-Base interactions energy: -127.630 where: short stacking energy: -54.580 Base-Backbone interact. energy: -0.392 local terms energy: -79.872522 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -193.140500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.140500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.147490 (E_RNA) where: Base-Base interactions energy: -141.189 where: short stacking energy: -60.510 Base-Backbone interact. energy: 3.654 local terms energy: -56.814001 where: bonds (distance) C4'-P energy: -5.270 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -188.170247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.170247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.928116 (E_RNA) where: Base-Base interactions energy: -125.442 where: short stacking energy: -43.387 Base-Backbone interact. energy: 0.611 local terms energy: -66.096641 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 2.758 (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: 1 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -189.132440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.132440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.521338 (E_RNA) where: Base-Base interactions energy: -126.261 where: short stacking energy: -48.544 Base-Backbone interact. energy: -0.414 local terms energy: -64.432176 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -123.001783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.001783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.591001 (E_RNA) where: Base-Base interactions energy: -73.289 where: short stacking energy: -23.465 Base-Backbone interact. energy: -0.087 local terms energy: -55.215168 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -107.227189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.227189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.360964 (E_RNA) where: Base-Base interactions energy: -77.683 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.723 local terms energy: -34.954492 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -10.868 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -2.864 tors. eta vs tors. theta energy: 0.237 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: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -243.827560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.827560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.281818 (E_RNA) where: Base-Base interactions energy: -157.362 where: short stacking energy: -71.370 Base-Backbone interact. energy: -0.436 local terms energy: -86.925131 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -211.328435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.328435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.377836 (E_RNA) where: Base-Base interactions energy: -132.199 where: short stacking energy: -53.812 Base-Backbone interact. energy: -0.011 local terms energy: -81.167630 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -191.660454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.660454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.475135 (E_RNA) where: Base-Base interactions energy: -118.570 where: short stacking energy: -43.857 Base-Backbone interact. energy: -0.228 local terms energy: -75.677327 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 2.815 (S_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: 34 Temperature: 1.092857 Total energy: -189.240575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.240575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.298363 (E_RNA) where: Base-Base interactions energy: -119.154 where: short stacking energy: -43.153 Base-Backbone interact. energy: -0.300 local terms energy: -72.843744 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -210.964096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.964096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.991448 (E_RNA) where: Base-Base interactions energy: -139.872 where: short stacking energy: -46.700 Base-Backbone interact. energy: 0.331 local terms energy: -73.979086 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -170.075345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.075345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.441965 (E_RNA) where: Base-Base interactions energy: -108.091 where: short stacking energy: -39.578 Base-Backbone interact. energy: -0.073 local terms energy: -64.278250 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 2.367 (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: 4 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -122.618092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.618092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.253077 (E_RNA) where: Base-Base interactions energy: -79.250 where: short stacking energy: -34.872 Base-Backbone interact. energy: -0.401 local terms energy: -53.633361 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -1.862 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 10.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -124.662076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.662076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.531003 (E_RNA) where: Base-Base interactions energy: -74.147 where: short stacking energy: -25.497 Base-Backbone interact. energy: -0.800 local terms energy: -56.583591 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -241.180120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.180120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.290600 (E_RNA) where: Base-Base interactions energy: -162.260 where: short stacking energy: -72.666 Base-Backbone interact. energy: -0.509 local terms energy: -78.521518 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -216.921189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.921189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.058352 (E_RNA) where: Base-Base interactions energy: -143.082 where: short stacking energy: -63.328 Base-Backbone interact. energy: -0.275 local terms energy: -74.800078 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -207.680782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.680782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.371566 (E_RNA) where: Base-Base interactions energy: -139.786 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.106 local terms energy: -71.479575 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 3.691 (S_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: 35 Temperature: 1.092857 Total energy: -194.803443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.803443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.012048 (E_RNA) where: Base-Base interactions energy: -123.175 where: short stacking energy: -44.257 Base-Backbone interact. energy: -0.350 local terms energy: -71.486723 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -188.617794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.617794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.275495 (E_RNA) where: Base-Base interactions energy: -125.371 where: short stacking energy: -49.058 Base-Backbone interact. energy: -0.738 local terms energy: -65.167177 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -16.214 Dist. restrs. and SS energy: 2.658 (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: 7 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -156.457921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.457921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.077452 (E_RNA) where: Base-Base interactions energy: -99.856 where: short stacking energy: -42.779 Base-Backbone interact. energy: -0.302 local terms energy: -59.919239 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -11.519 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -123.028131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.028131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.212394 (E_RNA) where: Base-Base interactions energy: -79.295 where: short stacking energy: -37.422 Base-Backbone interact. energy: -1.260 local terms energy: -56.657534 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 14.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -129.399393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.399393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.255009 (E_RNA) where: Base-Base interactions energy: -78.919 where: short stacking energy: -31.452 Base-Backbone interact. energy: 1.605 local terms energy: -58.941418 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -235.875403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.875403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.943810 (E_RNA) where: Base-Base interactions energy: -158.025 where: short stacking energy: -66.637 Base-Backbone interact. energy: -0.820 local terms energy: -77.572885 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.068 (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: 3 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -219.647210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.647210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.974546 (E_RNA) where: Base-Base interactions energy: -142.747 where: short stacking energy: -63.400 Base-Backbone interact. energy: -0.244 local terms energy: -76.983718 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -179.052201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.052201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.624054 (E_RNA) where: Base-Base interactions energy: -117.557 where: short stacking energy: -48.569 Base-Backbone interact. energy: -0.251 local terms energy: -63.815635 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -184.891425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.891425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.014419 (E_RNA) where: Base-Base interactions energy: -120.891 where: short stacking energy: -48.590 Base-Backbone interact. energy: -0.142 local terms energy: -66.981684 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 3.123 (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: 7 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -183.138231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.138231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.680287 (E_RNA) where: Base-Base interactions energy: -120.063 where: short stacking energy: -52.532 Base-Backbone interact. energy: -0.213 local terms energy: -65.403816 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -13.572 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -167.588645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.588645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.705183 (E_RNA) where: Base-Base interactions energy: -107.274 where: short stacking energy: -45.367 Base-Backbone interact. energy: 0.020 local terms energy: -64.666724 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -12.026 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -120.218988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.218988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.604867 (E_RNA) where: Base-Base interactions energy: -86.092 where: short stacking energy: -29.215 Base-Backbone interact. energy: -1.383 local terms energy: -37.130863 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -6.140 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -3.145 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -109.113797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.113797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.469813 (E_RNA) where: Base-Base interactions energy: -64.683 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.728 local terms energy: -54.058643 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -10.070 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -237.008684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.008684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.083203 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -67.125 Base-Backbone interact. energy: -0.524 local terms energy: -78.890578 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -221.274355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.274355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.521395 (E_RNA) where: Base-Base interactions energy: -147.286 where: short stacking energy: -60.317 Base-Backbone interact. energy: -0.148 local terms energy: -74.339097 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -197.762212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.762212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.034049 (E_RNA) where: Base-Base interactions energy: -133.828 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.132 local terms energy: -64.514389 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -193.071910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.071910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.647601 (E_RNA) where: Base-Base interactions energy: -140.001 where: short stacking energy: -67.662 Base-Backbone interact. energy: -0.054 local terms energy: -59.593340 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -3.727 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -19.314 Dist. restrs. and SS energy: 6.576 (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: 7 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -176.006206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.006206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.219091 (E_RNA) where: Base-Base interactions energy: -118.570 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.193 local terms energy: -62.456836 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -176.602925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.602925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.962040 (E_RNA) where: Base-Base interactions energy: -123.127 where: short stacking energy: -48.651 Base-Backbone interact. energy: -0.119 local terms energy: -56.715771 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -2.445 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -115.333434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.333434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.563488 (E_RNA) where: Base-Base interactions energy: -75.527 where: short stacking energy: -27.098 Base-Backbone interact. energy: -0.655 local terms energy: -47.201596 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -4.321 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -97.874101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.874101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.417040 (E_RNA) where: Base-Base interactions energy: -63.316 where: short stacking energy: -19.775 Base-Backbone interact. energy: -0.033 local terms energy: -41.067409 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -1.823 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -235.055500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.055500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.203335 (E_RNA) where: Base-Base interactions energy: -151.564 where: short stacking energy: -67.427 Base-Backbone interact. energy: -0.277 local terms energy: -83.362223 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -15.456 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: 8 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -226.037090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.037090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.176127 (E_RNA) where: Base-Base interactions energy: -154.262 where: short stacking energy: -65.674 Base-Backbone interact. energy: -0.298 local terms energy: -71.742987 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -9.055 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -218.497406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.497406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.083066 (E_RNA) where: Base-Base interactions energy: -142.056 where: short stacking energy: -61.966 Base-Backbone interact. energy: -0.158 local terms energy: -80.868281 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -194.905488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.905488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.585263 (E_RNA) where: Base-Base interactions energy: -134.178 where: short stacking energy: -53.056 Base-Backbone interact. energy: -0.167 local terms energy: -62.588848 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -10.555 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -194.481214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.481214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.288842 (E_RNA) where: Base-Base interactions energy: -133.098 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.225 local terms energy: -66.966122 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -6.248 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 5.808 (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: 7 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -160.615482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.615482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.333604 (E_RNA) where: Base-Base interactions energy: -108.219 where: short stacking energy: -42.423 Base-Backbone interact. energy: -0.585 local terms energy: -57.529007 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -9.602 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -113.004006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.004006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.698219 (E_RNA) where: Base-Base interactions energy: -67.609 where: short stacking energy: -27.052 Base-Backbone interact. energy: 0.181 local terms energy: -56.270000 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -2.793 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -107.404804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.404804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.063169 (E_RNA) where: Base-Base interactions energy: -68.937 where: short stacking energy: -27.478 Base-Backbone interact. energy: -0.219 local terms energy: -48.993688 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -3.183 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -229.163283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.163283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.399142 (E_RNA) where: Base-Base interactions energy: -149.609 where: short stacking energy: -64.673 Base-Backbone interact. energy: 0.656 local terms energy: -80.446148 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -218.028229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.028229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.060218 (E_RNA) where: Base-Base interactions energy: -143.918 where: short stacking energy: -61.673 Base-Backbone interact. energy: -0.286 local terms energy: -79.856538 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -226.664285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.664285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.103965 (E_RNA) where: Base-Base interactions energy: -144.426 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.250 local terms energy: -82.428399 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -16.479 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: 1 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -190.241609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.241609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.599488 (E_RNA) where: Base-Base interactions energy: -126.325 where: short stacking energy: -44.703 Base-Backbone interact. energy: -0.235 local terms energy: -64.817706 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -15.059 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.358 (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: 6 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -180.434433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.434433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.359191 (E_RNA) where: Base-Base interactions energy: -117.203 where: short stacking energy: -49.583 Base-Backbone interact. energy: -0.385 local terms energy: -64.770591 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -173.642860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.642860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.416797 (E_RNA) where: Base-Base interactions energy: -118.620 where: short stacking energy: -44.335 Base-Backbone interact. energy: -0.471 local terms energy: -57.325558 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -101.849143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.849143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.119574 (E_RNA) where: Base-Base interactions energy: -68.004 where: short stacking energy: -23.955 Base-Backbone interact. energy: -0.377 local terms energy: -51.528414 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 16.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -113.867966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.867966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.413134 (E_RNA) where: Base-Base interactions energy: -71.361 where: short stacking energy: -23.332 Base-Backbone interact. energy: -0.250 local terms energy: -47.802135 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -2.677 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -217.100727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.100727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.594139 (E_RNA) where: Base-Base interactions energy: -145.340 where: short stacking energy: -69.921 Base-Backbone interact. energy: -0.720 local terms energy: -74.534345 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -221.928743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.928743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.637395 (E_RNA) where: Base-Base interactions energy: -137.321 where: short stacking energy: -65.607 Base-Backbone interact. energy: -0.226 local terms energy: -86.090548 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -234.114913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.114913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.288445 (E_RNA) where: Base-Base interactions energy: -155.673 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.469 local terms energy: -78.151009 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -16.732 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -165.384860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.384860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.648903 (E_RNA) where: Base-Base interactions energy: -103.285 where: short stacking energy: -44.147 Base-Backbone interact. energy: 0.138 local terms energy: -65.501378 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 3.264 (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: 6 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -187.586731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.586731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.696800 (E_RNA) where: Base-Base interactions energy: -121.048 where: short stacking energy: -42.746 Base-Backbone interact. energy: -0.439 local terms energy: -67.210137 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -163.776288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.776288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.238146 (E_RNA) where: Base-Base interactions energy: -113.198 where: short stacking energy: -35.488 Base-Backbone interact. energy: -0.074 local terms energy: -55.965438 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -132.570234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.570234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.470984 (E_RNA) where: Base-Base interactions energy: -88.746 where: short stacking energy: -34.566 Base-Backbone interact. energy: 3.082 local terms energy: -52.253622 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -6.646 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -101.279994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.279994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.048609 (E_RNA) where: Base-Base interactions energy: -75.266 where: short stacking energy: -26.011 Base-Backbone interact. energy: 5.478 local terms energy: -48.569832 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 16.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -228.583083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.583083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.416007 (E_RNA) where: Base-Base interactions energy: -155.074 where: short stacking energy: -73.098 Base-Backbone interact. energy: -0.379 local terms energy: -76.963761 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 3.833 (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: 3 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -227.153568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.153568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.795276 (E_RNA) where: Base-Base interactions energy: -146.584 where: short stacking energy: -63.448 Base-Backbone interact. energy: 0.725 local terms energy: -82.936846 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 1.642 (S_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: 41 Temperature: 1.028571 Total energy: -228.704250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.704250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.951977 (E_RNA) where: Base-Base interactions energy: -150.994 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.392 local terms energy: -78.519020 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -16.965 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -192.454837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.454837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.445597 (E_RNA) where: Base-Base interactions energy: -126.774 where: short stacking energy: -46.083 Base-Backbone interact. energy: -0.318 local terms energy: -66.353688 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -190.469544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.469544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.530511 (E_RNA) where: Base-Base interactions energy: -124.989 where: short stacking energy: -51.812 Base-Backbone interact. energy: -0.859 local terms energy: -64.682182 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -173.457906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.457906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.479073 (E_RNA) where: Base-Base interactions energy: -113.112 where: short stacking energy: -44.191 Base-Backbone interact. energy: -0.221 local terms energy: -62.145852 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -137.009084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.009084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.366713 (E_RNA) where: Base-Base interactions energy: -86.048 where: short stacking energy: -36.427 Base-Backbone interact. energy: -0.629 local terms energy: -55.689780 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 5.358 (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: 41 Temperature: 1.350000 Total energy: -96.892980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.892980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.073211 (E_RNA) where: Base-Base interactions energy: -59.696 where: short stacking energy: -15.630 Base-Backbone interact. energy: 2.785 local terms energy: -51.162076 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: 4.015 Dist. restrs. and SS energy: 11.180 (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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -240.812864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.812864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.919678 (E_RNA) where: Base-Base interactions energy: -154.344 where: short stacking energy: -66.878 Base-Backbone interact. energy: -0.225 local terms energy: -86.350632 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -211.484087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.484087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.647611 (E_RNA) where: Base-Base interactions energy: -138.886 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.140 local terms energy: -78.953591 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 6.164 (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: 8 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -219.217698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.217698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.423356 (E_RNA) where: Base-Base interactions energy: -144.427 where: short stacking energy: -60.342 Base-Backbone interact. energy: -0.373 local terms energy: -74.622891 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -18.054 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: 6 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -186.663165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.663165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.865551 (E_RNA) where: Base-Base interactions energy: -121.020 where: short stacking energy: -45.017 Base-Backbone interact. energy: -0.142 local terms energy: -68.703688 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -197.911243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.911243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.763710 (E_RNA) where: Base-Base interactions energy: -134.086 where: short stacking energy: -52.636 Base-Backbone interact. energy: -0.363 local terms energy: -64.314061 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -176.507380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.507380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.696600 (E_RNA) where: Base-Base interactions energy: -116.608 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.184 local terms energy: -62.904313 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -102.344094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.344094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.457058 (E_RNA) where: Base-Base interactions energy: -70.304 where: short stacking energy: -28.318 Base-Backbone interact. energy: 0.773 local terms energy: -41.925990 where: bonds (distance) C4'-P energy: -7.388 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -6.794 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 9.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -125.388064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.388064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.878657 (E_RNA) where: Base-Base interactions energy: -85.711 where: short stacking energy: -21.824 Base-Backbone interact. energy: 1.009 local terms energy: -44.624117 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -234.971377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.971377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.656256 (E_RNA) where: Base-Base interactions energy: -153.745 where: short stacking energy: -69.745 Base-Backbone interact. energy: -0.196 local terms energy: -81.715390 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -17.675 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -225.705764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.705764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.862276 (E_RNA) where: Base-Base interactions energy: -158.226 where: short stacking energy: -71.393 Base-Backbone interact. energy: -0.477 local terms energy: -67.634775 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -200.575431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.575431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.037339 (E_RNA) where: Base-Base interactions energy: -130.952 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.001 local terms energy: -71.449125 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 1.462 (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: 1 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -206.412541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.412541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.921536 (E_RNA) where: Base-Base interactions energy: -130.427 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.430 local terms energy: -76.064588 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -14.366 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -189.013754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.013754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.233788 (E_RNA) where: Base-Base interactions energy: -121.640 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.050 local terms energy: -70.543029 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -169.785962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.785962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.393386 (E_RNA) where: Base-Base interactions energy: -115.142 where: short stacking energy: -43.507 Base-Backbone interact. energy: -0.333 local terms energy: -56.918655 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -9.297 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -100.285244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.285244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.182078 (E_RNA) where: Base-Base interactions energy: -70.733 where: short stacking energy: -22.553 Base-Backbone interact. energy: -0.806 local terms energy: -36.642686 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -0.890 flat angles P-C4'-P energy: -1.522 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 7.897 (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: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -137.799880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.799880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.256637 (E_RNA) where: Base-Base interactions energy: -87.404 where: short stacking energy: -31.550 Base-Backbone interact. energy: 0.233 local terms energy: -53.085311 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -1.742 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -221.049448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.049448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.280951 (E_RNA) where: Base-Base interactions energy: -147.722 where: short stacking energy: -61.365 Base-Backbone interact. energy: -0.298 local terms energy: -73.302329 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -242.493569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.493569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.895034 (E_RNA) where: Base-Base interactions energy: -151.664 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.226 local terms energy: -91.448196 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.401 (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: 1 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -211.739003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.739003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.768145 (E_RNA) where: Base-Base interactions energy: -142.572 where: short stacking energy: -60.282 Base-Backbone interact. energy: 1.949 local terms energy: -71.145663 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -14.007 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -193.601426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.601426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.234610 (E_RNA) where: Base-Base interactions energy: -128.001 where: short stacking energy: -48.402 Base-Backbone interact. energy: -0.010 local terms energy: -69.775514 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -179.266783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.266783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.597993 (E_RNA) where: Base-Base interactions energy: -120.444 where: short stacking energy: -42.163 Base-Backbone interact. energy: -0.016 local terms energy: -61.137544 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -176.770288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.770288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.686685 (E_RNA) where: Base-Base interactions energy: -123.912 where: short stacking energy: -43.380 Base-Backbone interact. energy: -0.159 local terms energy: -55.615916 where: bonds (distance) C4'-P energy: -5.213 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 2.916 (S_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: 44 Temperature: 1.285714 Total energy: -150.752200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.752200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.939176 (E_RNA) where: Base-Base interactions energy: -89.210 where: short stacking energy: -32.433 Base-Backbone interact. energy: -0.254 local terms energy: -65.475070 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -140.496485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.496485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.768121 (E_RNA) where: Base-Base interactions energy: -93.765 where: short stacking energy: -37.961 Base-Backbone interact. energy: -0.111 local terms energy: -51.892146 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -10.126 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -3.986 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: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -227.423969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.423969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.641250 (E_RNA) where: Base-Base interactions energy: -155.131 where: short stacking energy: -65.464 Base-Backbone interact. energy: 0.347 local terms energy: -72.857048 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -16.476 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: 45 Temperature: 0.964286 Total energy: -236.160297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.160297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.519384 (E_RNA) where: Base-Base interactions energy: -151.559 where: short stacking energy: -68.306 Base-Backbone interact. energy: -0.235 local terms energy: -84.823350 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -205.174020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.174020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.658317 (E_RNA) where: Base-Base interactions energy: -140.871 where: short stacking energy: -55.979 Base-Backbone interact. energy: -0.269 local terms energy: -64.518497 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -11.977 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: 7 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -182.154342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.154342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.667912 (E_RNA) where: Base-Base interactions energy: -120.360 where: short stacking energy: -46.806 Base-Backbone interact. energy: -0.244 local terms energy: -64.265632 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -10.363 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -171.068863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.068863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.720581 (E_RNA) where: Base-Base interactions energy: -112.258 where: short stacking energy: -47.567 Base-Backbone interact. energy: -0.214 local terms energy: -63.248662 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -170.367491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.367491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.626224 (E_RNA) where: Base-Base interactions energy: -112.387 where: short stacking energy: -36.802 Base-Backbone interact. energy: -0.098 local terms energy: -59.140867 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 1.259 (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: 5 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -128.366443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.366443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.443643 (E_RNA) where: Base-Base interactions energy: -73.749 where: short stacking energy: -29.367 Base-Backbone interact. energy: 3.401 local terms energy: -62.096010 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -155.529089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.529089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.773582 (E_RNA) where: Base-Base interactions energy: -105.775 where: short stacking energy: -32.275 Base-Backbone interact. energy: -0.387 local terms energy: -50.611715 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -5.372 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -238.371497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.371497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.518460 (E_RNA) where: Base-Base interactions energy: -155.095 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.350 local terms energy: -83.073473 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -19.374 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: 46 Temperature: 0.964286 Total energy: -224.117762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.117762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.271214 (E_RNA) where: Base-Base interactions energy: -143.774 where: short stacking energy: -56.752 Base-Backbone interact. energy: -0.200 local terms energy: -80.505701 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -216.376202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.376202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.526944 (E_RNA) where: Base-Base interactions energy: -144.256 where: short stacking energy: -57.058 Base-Backbone interact. energy: -0.392 local terms energy: -71.879092 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -188.445354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.445354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.511038 (E_RNA) where: Base-Base interactions energy: -124.376 where: short stacking energy: -44.156 Base-Backbone interact. energy: -0.084 local terms energy: -66.125654 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -12.568 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -173.099380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.099380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.654792 (E_RNA) where: Base-Base interactions energy: -118.391 where: short stacking energy: -43.670 Base-Backbone interact. energy: -0.420 local terms energy: -56.843868 where: bonds (distance) C4'-P energy: -8.041 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 2.555 (S_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: 46 Temperature: 1.221429 Total energy: -169.775946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.775946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.566205 (E_RNA) where: Base-Base interactions energy: -107.020 where: short stacking energy: -34.550 Base-Backbone interact. energy: -0.582 local terms energy: -64.964217 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 2.790 (S_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: -134.364464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.364464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.082672 (E_RNA) where: Base-Base interactions energy: -76.084 where: short stacking energy: -25.436 Base-Backbone interact. energy: -0.142 local terms energy: -61.856193 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -134.224751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.224751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.111227 (E_RNA) where: Base-Base interactions energy: -90.861 where: short stacking energy: -21.991 Base-Backbone interact. energy: 0.665 local terms energy: -46.914842 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -4.884 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -228.628291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.628291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.688043 (E_RNA) where: Base-Base interactions energy: -153.105 where: short stacking energy: -61.991 Base-Backbone interact. energy: -1.188 local terms energy: -74.395418 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -222.606715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.606715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.070403 (E_RNA) where: Base-Base interactions energy: -143.557 where: short stacking energy: -63.741 Base-Backbone interact. energy: -0.430 local terms energy: -79.083140 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -15.970 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -213.837547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.837547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.728057 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -57.924 Base-Backbone interact. energy: -0.340 local terms energy: -81.501745 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -174.679780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.679780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.520025 (E_RNA) where: Base-Base interactions energy: -114.961 where: short stacking energy: -44.906 Base-Backbone interact. energy: -0.184 local terms energy: -63.374819 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -182.648284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.648284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.870654 (E_RNA) where: Base-Base interactions energy: -124.692 where: short stacking energy: -53.508 Base-Backbone interact. energy: 1.313 local terms energy: -61.952305 where: bonds (distance) C4'-P energy: -7.081 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -13.205 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -143.566402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.566402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.904870 (E_RNA) where: Base-Base interactions energy: -91.306 where: short stacking energy: -40.305 Base-Backbone interact. energy: -0.256 local terms energy: -63.342960 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 11.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -160.075985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.075985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.445896 (E_RNA) where: Base-Base interactions energy: -100.160 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.032 local terms energy: -64.274107 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -13.303 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -122.312026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.312026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.051451 (E_RNA) where: Base-Base interactions energy: -78.352 where: short stacking energy: -30.190 Base-Backbone interact. energy: 3.119 local terms energy: -53.818509 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -234.362492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.362492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.777330 (E_RNA) where: Base-Base interactions energy: -154.310 where: short stacking energy: -66.112 Base-Backbone interact. energy: -0.603 local terms energy: -79.865090 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -15.390 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: 1 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -228.370796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.370796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.605706 (E_RNA) where: Base-Base interactions energy: -149.682 where: short stacking energy: -60.722 Base-Backbone interact. energy: -0.354 local terms energy: -78.570108 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -210.419837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.419837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.104052 (E_RNA) where: Base-Base interactions energy: -141.764 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.367 local terms energy: -68.972180 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -187.213343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.213343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.974468 (E_RNA) where: Base-Base interactions energy: -121.329 where: short stacking energy: -54.222 Base-Backbone interact. energy: -0.670 local terms energy: -69.975807 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -177.223462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.223462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.196303 (E_RNA) where: Base-Base interactions energy: -114.238 where: short stacking energy: -49.467 Base-Backbone interact. energy: 0.120 local terms energy: -65.079069 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 1.973 (S_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: 48 Temperature: 1.221429 Total energy: -182.186843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.186843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.524152 (E_RNA) where: Base-Base interactions energy: -121.107 where: short stacking energy: -47.964 Base-Backbone interact. energy: -0.326 local terms energy: -63.138548 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -150.973069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.973069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.360434 (E_RNA) where: Base-Base interactions energy: -98.341 where: short stacking energy: -28.711 Base-Backbone interact. energy: -0.858 local terms energy: -55.160870 where: bonds (distance) C4'-P energy: -6.936 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -117.700252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.700252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.932014 (E_RNA) where: Base-Base interactions energy: -60.253 where: short stacking energy: -25.235 Base-Backbone interact. energy: -0.465 local terms energy: -61.213885 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -8.661 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -236.344001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.344001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.590344 (E_RNA) where: Base-Base interactions energy: -153.388 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.287 local terms energy: -82.915510 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -216.110850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.110850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.222741 (E_RNA) where: Base-Base interactions energy: -147.064 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.217 local terms energy: -68.941209 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -10.824 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -17.073 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: 1 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -215.965153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.965153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.163346 (E_RNA) where: Base-Base interactions energy: -134.120 where: short stacking energy: -51.137 Base-Backbone interact. energy: -0.387 local terms energy: -81.663341 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -184.636474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.636474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.286228 (E_RNA) where: Base-Base interactions energy: -118.823 where: short stacking energy: -52.195 Base-Backbone interact. energy: -0.542 local terms energy: -66.921229 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -13.487 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: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -177.694224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.694224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.253954 (E_RNA) where: Base-Base interactions energy: -119.565 where: short stacking energy: -39.035 Base-Backbone interact. energy: 0.372 local terms energy: -60.060460 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -4.786 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -168.295318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.295318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.608381 (E_RNA) where: Base-Base interactions energy: -111.205 where: short stacking energy: -53.115 Base-Backbone interact. energy: -0.355 local terms energy: -62.668759 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -122.024742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.024742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.639775 (E_RNA) where: Base-Base interactions energy: -83.887 where: short stacking energy: -27.650 Base-Backbone interact. energy: -0.394 local terms energy: -44.359063 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -9.579 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -118.708432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.708432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.073007 (E_RNA) where: Base-Base interactions energy: -66.046 where: short stacking energy: -28.715 Base-Backbone interact. energy: -0.146 local terms energy: -57.880756 where: bonds (distance) C4'-P energy: -9.713 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -238.135091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.135091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.314136 (E_RNA) where: Base-Base interactions energy: -157.805 where: short stacking energy: -73.378 Base-Backbone interact. energy: -0.510 local terms energy: -79.999519 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -15.337 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: 50 Temperature: 0.964286 Total energy: -235.964984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.964984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.064962 (E_RNA) where: Base-Base interactions energy: -149.548 where: short stacking energy: -63.344 Base-Backbone interact. energy: -0.298 local terms energy: -86.218675 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -216.901572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.901572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.685758 (E_RNA) where: Base-Base interactions energy: -144.257 where: short stacking energy: -59.319 Base-Backbone interact. energy: -0.424 local terms energy: -73.004487 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -179.587695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.587695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.272210 (E_RNA) where: Base-Base interactions energy: -119.215 where: short stacking energy: -45.779 Base-Backbone interact. energy: -0.451 local terms energy: -60.606132 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -3.922 tors. eta vs tors. theta energy: -11.835 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: 7 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -174.679180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.679180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.382407 (E_RNA) where: Base-Base interactions energy: -118.810 where: short stacking energy: -46.634 Base-Backbone interact. energy: 0.145 local terms energy: -59.717272 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -8.281 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: 6 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -168.663065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.663065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.768954 (E_RNA) where: Base-Base interactions energy: -107.164 where: short stacking energy: -36.884 Base-Backbone interact. energy: -0.009 local terms energy: -64.596118 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -144.301361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.301361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.752208 (E_RNA) where: Base-Base interactions energy: -101.936 where: short stacking energy: -28.961 Base-Backbone interact. energy: -0.210 local terms energy: -50.606496 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -134.802518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.802518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.255606 (E_RNA) where: Base-Base interactions energy: -88.328 where: short stacking energy: -31.493 Base-Backbone interact. energy: 3.286 local terms energy: -54.213604 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 4.453 (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: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -226.225199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.225199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.432026 (E_RNA) where: Base-Base interactions energy: -149.235 where: short stacking energy: -62.357 Base-Backbone interact. energy: -0.820 local terms energy: -76.377747 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -18.804 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: 3 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -238.969310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.969310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.017147 (E_RNA) where: Base-Base interactions energy: -158.775 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.532 local terms energy: -80.710563 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -21.365 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: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -217.516451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.516451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.777540 (E_RNA) where: Base-Base interactions energy: -141.962 where: short stacking energy: -61.282 Base-Backbone interact. energy: -0.428 local terms energy: -75.387845 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -13.385 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: 7 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -166.324093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.324093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.436487 (E_RNA) where: Base-Base interactions energy: -101.570 where: short stacking energy: -45.302 Base-Backbone interact. energy: -0.160 local terms energy: -68.706566 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -8.095 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -15.941 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: 5 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -181.574767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.574767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.371429 (E_RNA) where: Base-Base interactions energy: -120.987 where: short stacking energy: -41.734 Base-Backbone interact. energy: -0.652 local terms energy: -61.732153 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -12.867 Dist. restrs. and SS energy: 1.797 (S_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: 51 Temperature: 1.221429 Total energy: -150.216920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.216920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.919907 (E_RNA) where: Base-Base interactions energy: -92.772 where: short stacking energy: -23.557 Base-Backbone interact. energy: -0.062 local terms energy: -63.085885 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -159.237578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.237578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.748914 (E_RNA) where: Base-Base interactions energy: -102.504 where: short stacking energy: -34.088 Base-Backbone interact. energy: -0.083 local terms energy: -59.162002 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -145.092211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.092211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.929299 (E_RNA) where: Base-Base interactions energy: -91.910 where: short stacking energy: -29.057 Base-Backbone interact. energy: -0.389 local terms energy: -57.975818 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 4.837 (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: 52 Temperature: 0.900000 Total energy: -226.662122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.662122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.775423 (E_RNA) where: Base-Base interactions energy: -151.289 where: short stacking energy: -63.861 Base-Backbone interact. energy: -0.042 local terms energy: -75.444041 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -229.416696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.416696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677996 (E_RNA) where: Base-Base interactions energy: -146.647 where: short stacking energy: -66.753 Base-Backbone interact. energy: -0.564 local terms energy: -82.466613 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -22.034 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: 1 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -222.223623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.223623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.284703 (E_RNA) where: Base-Base interactions energy: -146.463 where: short stacking energy: -63.141 Base-Backbone interact. energy: 0.505 local terms energy: -76.325950 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -177.501134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.501134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.255375 (E_RNA) where: Base-Base interactions energy: -109.325 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.095 local terms energy: -71.834601 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -14.827 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -188.217578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.217578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.595710 (E_RNA) where: Base-Base interactions energy: -120.711 where: short stacking energy: -45.466 Base-Backbone interact. energy: 0.083 local terms energy: -67.967689 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -13.165 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -149.101315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.101315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.676930 (E_RNA) where: Base-Base interactions energy: -104.723 where: short stacking energy: -38.073 Base-Backbone interact. energy: -0.395 local terms energy: -47.558581 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -1.482 tors. eta vs tors. theta energy: -7.471 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: 52 Temperature: 1.285714 Total energy: -185.104621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.104621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.892493 (E_RNA) where: Base-Base interactions energy: -124.866 where: short stacking energy: -43.473 Base-Backbone interact. energy: -0.585 local terms energy: -63.441264 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -10.070 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -126.386905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.386905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.771255 (E_RNA) where: Base-Base interactions energy: -73.830 where: short stacking energy: -23.770 Base-Backbone interact. energy: -0.149 local terms energy: -60.894197 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 8.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -222.027019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.027019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.170266 (E_RNA) where: Base-Base interactions energy: -148.338 where: short stacking energy: -65.611 Base-Backbone interact. energy: -0.430 local terms energy: -73.402249 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -224.590816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.590816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.060996 (E_RNA) where: Base-Base interactions energy: -155.431 where: short stacking energy: -71.159 Base-Backbone interact. energy: 0.067 local terms energy: -69.697392 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -8.813 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -19.610 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: 1 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -225.216658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.216658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.903903 (E_RNA) where: Base-Base interactions energy: -152.112 where: short stacking energy: -65.857 Base-Backbone interact. energy: 2.345 local terms energy: -76.277428 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -194.126805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.126805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.833697 (E_RNA) where: Base-Base interactions energy: -128.292 where: short stacking energy: -48.215 Base-Backbone interact. energy: -0.194 local terms energy: -67.347653 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -14.760 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -186.227055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.227055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.606894 (E_RNA) where: Base-Base interactions energy: -116.847 where: short stacking energy: -44.442 Base-Backbone interact. energy: -0.152 local terms energy: -71.608031 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 2.380 (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: 2 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -150.474097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.474097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.702641 (E_RNA) where: Base-Base interactions energy: -91.990 where: short stacking energy: -33.924 Base-Backbone interact. energy: -0.308 local terms energy: -70.403747 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -182.461892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.461892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.781036 (E_RNA) where: Base-Base interactions energy: -118.079 where: short stacking energy: -43.279 Base-Backbone interact. energy: 0.175 local terms energy: -64.877026 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -8.988 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: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -123.331683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.331683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.699232 (E_RNA) where: Base-Base interactions energy: -84.820 where: short stacking energy: -24.167 Base-Backbone interact. energy: -0.032 local terms energy: -45.189794 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -5.744 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -2.146 tors. eta vs tors. theta energy: -3.399 Dist. restrs. and SS energy: 5.368 (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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -231.322763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.322763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.329995 (E_RNA) where: Base-Base interactions energy: -150.268 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.659 local terms energy: -80.403146 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -232.568290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.568290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.941842 (E_RNA) where: Base-Base interactions energy: -149.832 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.125 local terms energy: -82.985514 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -221.275126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.275126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.457416 (E_RNA) where: Base-Base interactions energy: -141.869 where: short stacking energy: -53.247 Base-Backbone interact. energy: -0.444 local terms energy: -79.144488 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -16.884 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: 54 Temperature: 1.092857 Total energy: -199.563433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.563433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.782428 (E_RNA) where: Base-Base interactions energy: -132.637 where: short stacking energy: -44.218 Base-Backbone interact. energy: -0.849 local terms energy: -66.296986 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -181.398345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.398345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.174264 (E_RNA) where: Base-Base interactions energy: -117.341 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.027 local terms energy: -67.805540 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 3.776 (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: 2 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -149.877804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.877804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.051504 (E_RNA) where: Base-Base interactions energy: -100.536 where: short stacking energy: -43.766 Base-Backbone interact. energy: 1.259 local terms energy: -60.774934 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 10.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -138.086895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.086895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.057895 (E_RNA) where: Base-Base interactions energy: -100.738 where: short stacking energy: -37.901 Base-Backbone interact. energy: -0.062 local terms energy: -46.406306 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -5.086 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -182.681541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.681541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.231117 (E_RNA) where: Base-Base interactions energy: -117.295 where: short stacking energy: -43.189 Base-Backbone interact. energy: 2.055 local terms energy: -68.801968 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -233.240386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.240386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.290319 (E_RNA) where: Base-Base interactions energy: -155.657 where: short stacking energy: -67.819 Base-Backbone interact. energy: -0.685 local terms energy: -76.948119 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -242.381967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.381967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.719309 (E_RNA) where: Base-Base interactions energy: -157.070 where: short stacking energy: -69.108 Base-Backbone interact. energy: -0.123 local terms energy: -86.726591 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -232.651810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.651810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.814743 (E_RNA) where: Base-Base interactions energy: -156.467 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.574 local terms energy: -76.089657 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -192.713641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.713641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.492724 (E_RNA) where: Base-Base interactions energy: -117.245 where: short stacking energy: -50.537 Base-Backbone interact. energy: -0.105 local terms energy: -78.142672 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -14.547 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -193.902456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.902456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.013398 (E_RNA) where: Base-Base interactions energy: -126.100 where: short stacking energy: -38.898 Base-Backbone interact. energy: -0.570 local terms energy: -67.342852 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -148.336565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.336565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.513290 (E_RNA) where: Base-Base interactions energy: -105.731 where: short stacking energy: -34.924 Base-Backbone interact. energy: -0.178 local terms energy: -44.604160 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -6.962 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -1.078 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -126.855941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.855941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.629476 (E_RNA) where: Base-Base interactions energy: -88.374 where: short stacking energy: -30.324 Base-Backbone interact. energy: -0.423 local terms energy: -53.832262 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -13.865 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 15.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -183.898118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.898118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.927171 (E_RNA) where: Base-Base interactions energy: -114.234 where: short stacking energy: -45.250 Base-Backbone interact. energy: -0.135 local terms energy: -69.558090 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -12.594 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: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -232.603365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.603365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.810962 (E_RNA) where: Base-Base interactions energy: -151.426 where: short stacking energy: -70.050 Base-Backbone interact. energy: -0.208 local terms energy: -81.627946 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.208 (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: 56 Temperature: 0.964286 Total energy: -233.654467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.654467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.790219 (E_RNA) where: Base-Base interactions energy: -158.204 where: short stacking energy: -74.024 Base-Backbone interact. energy: -0.788 local terms energy: -74.798626 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -222.286357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.286357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.359025 (E_RNA) where: Base-Base interactions energy: -147.247 where: short stacking energy: -55.447 Base-Backbone interact. energy: -0.445 local terms energy: -74.666960 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -11.173 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -17.417 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -199.476192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.476192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.388030 (E_RNA) where: Base-Base interactions energy: -127.732 where: short stacking energy: -46.917 Base-Backbone interact. energy: -0.158 local terms energy: -74.497182 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -190.741083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.741083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.160280 (E_RNA) where: Base-Base interactions energy: -126.162 where: short stacking energy: -52.175 Base-Backbone interact. energy: -0.060 local terms energy: -64.938275 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -149.728330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.728330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.772762 (E_RNA) where: Base-Base interactions energy: -104.845 where: short stacking energy: -37.950 Base-Backbone interact. energy: -0.122 local terms energy: -50.805709 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -1.036 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -181.489517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.489517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.091248 (E_RNA) where: Base-Base interactions energy: -124.190 where: short stacking energy: -42.391 Base-Backbone interact. energy: -1.189 local terms energy: -56.712328 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -11.335 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -113.935859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.935859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.856080 (E_RNA) where: Base-Base interactions energy: -85.640 where: short stacking energy: -27.362 Base-Backbone interact. energy: -0.367 local terms energy: -34.849252 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -2.760 flat angles P-C4'-P energy: -2.940 tors. eta vs tors. theta energy: -3.012 Dist. restrs. and SS energy: 6.920 (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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -234.656270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.656270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.711069 (E_RNA) where: Base-Base interactions energy: -145.399 where: short stacking energy: -62.357 Base-Backbone interact. energy: -0.470 local terms energy: -89.577057 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -20.111 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -233.102759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.102759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.372030 (E_RNA) where: Base-Base interactions energy: -158.991 where: short stacking energy: -69.790 Base-Backbone interact. energy: -0.543 local terms energy: -73.838046 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -222.309399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.309399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.830363 (E_RNA) where: Base-Base interactions energy: -145.041 where: short stacking energy: -61.830 Base-Backbone interact. energy: -1.222 local terms energy: -76.566777 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -17.493 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: 5 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -209.086092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.086092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.262500 (E_RNA) where: Base-Base interactions energy: -133.062 where: short stacking energy: -49.118 Base-Backbone interact. energy: -0.990 local terms energy: -75.209778 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -182.084505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.084505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.148663 (E_RNA) where: Base-Base interactions energy: -117.373 where: short stacking energy: -45.683 Base-Backbone interact. energy: -0.156 local terms energy: -66.619681 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -196.416860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.416860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.477857 (E_RNA) where: Base-Base interactions energy: -136.613 where: short stacking energy: -52.440 Base-Backbone interact. energy: -0.662 local terms energy: -59.559338 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.061 (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: 6 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -144.570926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.570926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.184654 (E_RNA) where: Base-Base interactions energy: -96.842 where: short stacking energy: -39.974 Base-Backbone interact. energy: -0.058 local terms energy: -54.706189 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -94.674382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.674382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.694139 (E_RNA) where: Base-Base interactions energy: -50.789 where: short stacking energy: -18.604 Base-Backbone interact. energy: 0.053 local terms energy: -53.958200 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: 1.452 Dist. restrs. and SS energy: 10.020 (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: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -235.301135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.301135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.392123 (E_RNA) where: Base-Base interactions energy: -153.726 where: short stacking energy: -65.267 Base-Backbone interact. energy: -0.368 local terms energy: -84.455716 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -224.874178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.191126 (E_RNA) where: Base-Base interactions energy: -141.797 where: short stacking energy: -55.081 Base-Backbone interact. energy: -0.820 local terms energy: -82.574422 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -196.733353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.733353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.887469 (E_RNA) where: Base-Base interactions energy: -126.370 where: short stacking energy: -39.707 Base-Backbone interact. energy: -0.408 local terms energy: -70.109109 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -9.692 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: 8 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -208.263153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.263153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.334459 (E_RNA) where: Base-Base interactions energy: -138.974 where: short stacking energy: -58.662 Base-Backbone interact. energy: -0.580 local terms energy: -68.780306 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -183.287177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.287177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.545778 (E_RNA) where: Base-Base interactions energy: -120.479 where: short stacking energy: -38.542 Base-Backbone interact. energy: -0.478 local terms energy: -63.869125 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -180.832211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.832211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.019616 (E_RNA) where: Base-Base interactions energy: -119.312 where: short stacking energy: -48.148 Base-Backbone interact. energy: -0.390 local terms energy: -66.317398 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -113.576917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.576917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.796877 (E_RNA) where: Base-Base interactions energy: -74.222 where: short stacking energy: -22.393 Base-Backbone interact. energy: 0.006 local terms energy: -46.581261 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -143.023056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.023056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.312357 (E_RNA) where: Base-Base interactions energy: -101.079 where: short stacking energy: -38.199 Base-Backbone interact. energy: -0.145 local terms energy: -47.284952 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -8.762 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 5.289 (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: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -233.467468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.467468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.932946 (E_RNA) where: Base-Base interactions energy: -146.228 where: short stacking energy: -62.894 Base-Backbone interact. energy: -0.848 local terms energy: -88.395218 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -231.025066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.025066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.167332 (E_RNA) where: Base-Base interactions energy: -151.219 where: short stacking energy: -64.737 Base-Backbone interact. energy: -0.413 local terms energy: -79.535516 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -17.380 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: 5 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -201.106279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.106279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.388489 (E_RNA) where: Base-Base interactions energy: -126.770 where: short stacking energy: -46.447 Base-Backbone interact. energy: 1.913 local terms energy: -76.531565 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -214.822178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.822178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.252956 (E_RNA) where: Base-Base interactions energy: -139.919 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.481 local terms energy: -76.192979 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -185.750777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.750777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.763737 (E_RNA) where: Base-Base interactions energy: -130.954 where: short stacking energy: -48.882 Base-Backbone interact. energy: -0.498 local terms energy: -54.311480 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -5.356 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: 7 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -186.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.972899 (E_RNA) where: Base-Base interactions energy: -120.578 where: short stacking energy: -50.108 Base-Backbone interact. energy: -0.131 local terms energy: -72.471588 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -121.263344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.263344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.195633 (E_RNA) where: Base-Base interactions energy: -79.982 where: short stacking energy: -33.579 Base-Backbone interact. energy: 0.777 local terms energy: -49.990387 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -8.371 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -154.752739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.752739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.124697 (E_RNA) where: Base-Base interactions energy: -99.248 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.015 local terms energy: -59.431516 where: bonds (distance) C4'-P energy: -11.322 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -219.968189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.968189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.562188 (E_RNA) where: Base-Base interactions energy: -146.887 where: short stacking energy: -60.400 Base-Backbone interact. energy: -0.329 local terms energy: -73.346919 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -15.651 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: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -233.635692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.635692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.873025 (E_RNA) where: Base-Base interactions energy: -151.950 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.027 local terms energy: -84.427173 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -21.438 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -222.808782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.808782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.064939 (E_RNA) where: Base-Base interactions energy: -148.073 where: short stacking energy: -59.967 Base-Backbone interact. energy: -0.692 local terms energy: -74.378351 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -197.558283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.558283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.068090 (E_RNA) where: Base-Base interactions energy: -129.600 where: short stacking energy: -51.190 Base-Backbone interact. energy: -0.764 local terms energy: -67.704431 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -188.946274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.946274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.527005 (E_RNA) where: Base-Base interactions energy: -117.039 where: short stacking energy: -52.193 Base-Backbone interact. energy: -0.029 local terms energy: -76.458660 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -181.064923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.064923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.460586 (E_RNA) where: Base-Base interactions energy: -120.786 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.410 local terms energy: -61.696750 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -14.015 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -153.481642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.481642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.811427 (E_RNA) where: Base-Base interactions energy: -107.391 where: short stacking energy: -39.423 Base-Backbone interact. energy: -0.074 local terms energy: -52.015928 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: 0.188 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -132.256004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.256004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.964815 (E_RNA) where: Base-Base interactions energy: -82.811 where: short stacking energy: -34.160 Base-Backbone interact. energy: -0.216 local terms energy: -53.937743 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -240.109351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.109351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.413966 (E_RNA) where: Base-Base interactions energy: -159.563 where: short stacking energy: -69.542 Base-Backbone interact. energy: -0.506 local terms energy: -80.345388 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -18.244 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: 8 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -235.023344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.023344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.421974 (E_RNA) where: Base-Base interactions energy: -156.170 where: short stacking energy: -64.774 Base-Backbone interact. energy: 0.361 local terms energy: -79.748812 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -18.903 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -220.317344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.317344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.565702 (E_RNA) where: Base-Base interactions energy: -145.081 where: short stacking energy: -61.441 Base-Backbone interact. energy: 2.632 local terms energy: -78.116588 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -179.720482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.720482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.060076 (E_RNA) where: Base-Base interactions energy: -118.901 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.062 local terms energy: -64.096342 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -188.585290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.585290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.806622 (E_RNA) where: Base-Base interactions energy: -113.530 where: short stacking energy: -43.016 Base-Backbone interact. energy: -0.876 local terms energy: -76.400753 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -201.153749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.153749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.704442 (E_RNA) where: Base-Base interactions energy: -140.918 where: short stacking energy: -53.726 Base-Backbone interact. energy: -0.150 local terms energy: -60.635905 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -12.772 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -131.576572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.576572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.164043 (E_RNA) where: Base-Base interactions energy: -102.077 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.191 local terms energy: -39.878565 where: bonds (distance) C4'-P energy: -7.150 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: 0.073 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -132.992732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.992732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.724143 (E_RNA) where: Base-Base interactions energy: -77.682 where: short stacking energy: -31.193 Base-Backbone interact. energy: -0.251 local terms energy: -57.790839 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -2.597 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -236.103323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.103323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.527139 (E_RNA) where: Base-Base interactions energy: -153.918 where: short stacking energy: -68.147 Base-Backbone interact. energy: -0.460 local terms energy: -82.148493 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -231.725550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.725550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.369248 (E_RNA) where: Base-Base interactions energy: -152.914 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.499 local terms energy: -79.066157 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.644 (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: 3 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -225.684945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.684945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.724979 (E_RNA) where: Base-Base interactions energy: -146.717 where: short stacking energy: -65.100 Base-Backbone interact. energy: -0.316 local terms energy: -78.691777 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -17.806 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: 62 Temperature: 1.092857 Total energy: -192.501894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.501894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.261182 (E_RNA) where: Base-Base interactions energy: -124.150 where: short stacking energy: -51.677 Base-Backbone interact. energy: -0.003 local terms energy: -72.291878 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -197.984132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.984132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.724139 (E_RNA) where: Base-Base interactions energy: -129.878 where: short stacking energy: -52.085 Base-Backbone interact. energy: -0.395 local terms energy: -68.451507 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -13.562 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: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -183.369012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.369012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.814024 (E_RNA) where: Base-Base interactions energy: -122.574 where: short stacking energy: -42.056 Base-Backbone interact. energy: -1.107 local terms energy: -60.133225 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -151.861951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.861951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.697971 (E_RNA) where: Base-Base interactions energy: -94.895 where: short stacking energy: -33.678 Base-Backbone interact. energy: -0.110 local terms energy: -60.692487 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 3.836 (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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -115.649672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.649672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.092466 (E_RNA) where: Base-Base interactions energy: -82.512 where: short stacking energy: -29.827 Base-Backbone interact. energy: -0.239 local terms energy: -40.619350 where: bonds (distance) C4'-P energy: -5.321 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -233.736006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.736006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.816344 (E_RNA) where: Base-Base interactions energy: -151.844 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.161 local terms energy: -81.811086 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -18.534 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: 8 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -228.500009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.500009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.806920 (E_RNA) where: Base-Base interactions energy: -152.472 where: short stacking energy: -62.158 Base-Backbone interact. energy: -0.621 local terms energy: -75.929496 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -215.257593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.257593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.497649 (E_RNA) where: Base-Base interactions energy: -138.548 where: short stacking energy: -58.521 Base-Backbone interact. energy: -0.322 local terms energy: -78.096759 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 1.240 (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: 4 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -202.643695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.643695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.056607 (E_RNA) where: Base-Base interactions energy: -137.356 where: short stacking energy: -55.213 Base-Backbone interact. energy: -0.321 local terms energy: -65.378851 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -14.714 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -183.316285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.316285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.626550 (E_RNA) where: Base-Base interactions energy: -113.665 where: short stacking energy: -45.164 Base-Backbone interact. energy: -0.070 local terms energy: -72.835780 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 2.310 (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: 5 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -171.059894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.059894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.989923 (E_RNA) where: Base-Base interactions energy: -111.424 where: short stacking energy: -46.514 Base-Backbone interact. energy: -0.989 local terms energy: -62.179325 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -155.836978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.836978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.025588 (E_RNA) where: Base-Base interactions energy: -99.729 where: short stacking energy: -39.245 Base-Backbone interact. energy: -0.096 local terms energy: -62.859927 where: bonds (distance) C4'-P energy: -8.070 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -108.268119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.268119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.167882 (E_RNA) where: Base-Base interactions energy: -72.138 where: short stacking energy: -22.026 Base-Backbone interact. energy: -0.331 local terms energy: -43.926810 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 6.900 (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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -236.662622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.662622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.916510 (E_RNA) where: Base-Base interactions energy: -162.176 where: short stacking energy: -73.771 Base-Backbone interact. energy: 1.801 local terms energy: -76.541828 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -18.723 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: 1 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -227.947378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.947378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.421320 (E_RNA) where: Base-Base interactions energy: -145.329 where: short stacking energy: -57.460 Base-Backbone interact. energy: 0.092 local terms energy: -83.184372 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -219.695328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.695328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.816360 (E_RNA) where: Base-Base interactions energy: -140.197 where: short stacking energy: -55.020 Base-Backbone interact. energy: -0.479 local terms energy: -79.140054 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -201.734641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.734641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.519535 (E_RNA) where: Base-Base interactions energy: -135.778 where: short stacking energy: -52.033 Base-Backbone interact. energy: -0.535 local terms energy: -66.207288 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -170.981537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.981537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.098142 (E_RNA) where: Base-Base interactions energy: -106.658 where: short stacking energy: -48.082 Base-Backbone interact. energy: -0.598 local terms energy: -70.830883 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -160.408531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.408531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.913998 (E_RNA) where: Base-Base interactions energy: -110.663 where: short stacking energy: -39.631 Base-Backbone interact. energy: -1.050 local terms energy: -50.200091 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -9.086 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -2.847 tors. eta vs tors. theta energy: -11.447 Dist. restrs. and SS energy: 1.505 (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: 2 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -159.001464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.001464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.104085 (E_RNA) where: Base-Base interactions energy: -101.346 where: short stacking energy: -38.143 Base-Backbone interact. energy: -0.126 local terms energy: -60.291927 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -139.234505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.234505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.686261 (E_RNA) where: Base-Base interactions energy: -86.232 where: short stacking energy: -36.166 Base-Backbone interact. energy: -0.827 local terms energy: -55.626809 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 3.452 (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: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -234.174194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.174194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.179464 (E_RNA) where: Base-Base interactions energy: -158.666 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.206 local terms energy: -75.307359 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -18.520 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: 3 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -231.075779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.075779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.215865 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -60.996 Base-Backbone interact. energy: -0.513 local terms energy: -79.993500 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -223.930682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.930682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.610252 (E_RNA) where: Base-Base interactions energy: -147.248 where: short stacking energy: -61.414 Base-Backbone interact. energy: -0.578 local terms energy: -76.784329 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -17.977 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: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -211.012967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.012967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.981439 (E_RNA) where: Base-Base interactions energy: -140.398 where: short stacking energy: -54.347 Base-Backbone interact. energy: -0.857 local terms energy: -70.726442 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -13.226 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -181.186283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.186283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.296581 (E_RNA) where: Base-Base interactions energy: -113.831 where: short stacking energy: -49.554 Base-Backbone interact. energy: -0.125 local terms energy: -72.707794 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -156.232360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.232360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.000884 (E_RNA) where: Base-Base interactions energy: -95.055 where: short stacking energy: -36.470 Base-Backbone interact. energy: -0.449 local terms energy: -64.496228 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -2.560 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -122.439147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.439147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.356559 (E_RNA) where: Base-Base interactions energy: -67.188 where: short stacking energy: -38.789 Base-Backbone interact. energy: -0.479 local terms energy: -62.036503 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -148.837944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.837944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.013224 (E_RNA) where: Base-Base interactions energy: -99.591 where: short stacking energy: -39.823 Base-Backbone interact. energy: -0.284 local terms energy: -54.137307 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -229.575657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.575657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.896361 (E_RNA) where: Base-Base interactions energy: -157.367 where: short stacking energy: -69.416 Base-Backbone interact. energy: -0.495 local terms energy: -72.033984 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -18.720 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: 66 Temperature: 0.964286 Total energy: -227.708095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.708095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.779958 (E_RNA) where: Base-Base interactions energy: -150.151 where: short stacking energy: -65.295 Base-Backbone interact. energy: 1.043 local terms energy: -81.158154 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -212.705633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.705633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.554214 (E_RNA) where: Base-Base interactions energy: -130.060 where: short stacking energy: -53.803 Base-Backbone interact. energy: -1.015 local terms energy: -82.847931 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -13.558 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -232.428185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.428185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.604280 (E_RNA) where: Base-Base interactions energy: -149.275 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.296 local terms energy: -83.033359 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -187.774104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.774104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.318282 (E_RNA) where: Base-Base interactions energy: -124.839 where: short stacking energy: -63.521 Base-Backbone interact. energy: 0.018 local terms energy: -66.497229 where: bonds (distance) C4'-P energy: -10.362 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -166.997658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.997658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.202852 (E_RNA) where: Base-Base interactions energy: -117.319 where: short stacking energy: -48.290 Base-Backbone interact. energy: -1.156 local terms energy: -51.727708 where: bonds (distance) C4'-P energy: -8.155 bonds (distance) P-C4' energy: -11.764 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -168.353761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.353761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.646959 (E_RNA) where: Base-Base interactions energy: -114.746 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.096 local terms energy: -56.827313 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -11.212 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -122.241678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.241678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.388525 (E_RNA) where: Base-Base interactions energy: -79.694 where: short stacking energy: -19.615 Base-Backbone interact. energy: -0.562 local terms energy: -50.802317 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -1.804 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -232.961653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.961653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.151059 (E_RNA) where: Base-Base interactions energy: -152.881 where: short stacking energy: -65.581 Base-Backbone interact. energy: -0.296 local terms energy: -80.134416 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -15.325 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -219.845706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.845706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.021619 (E_RNA) where: Base-Base interactions energy: -142.367 where: short stacking energy: -58.347 Base-Backbone interact. energy: -0.323 local terms energy: -78.408107 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -215.622120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.622120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.060915 (E_RNA) where: Base-Base interactions energy: -144.742 where: short stacking energy: -52.646 Base-Backbone interact. energy: -0.081 local terms energy: -71.238388 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -217.337124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.337124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.414670 (E_RNA) where: Base-Base interactions energy: -137.765 where: short stacking energy: -58.050 Base-Backbone interact. energy: -0.926 local terms energy: -78.723437 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -17.855 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -201.345549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.345549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.593881 (E_RNA) where: Base-Base interactions energy: -130.600 where: short stacking energy: -57.872 Base-Backbone interact. energy: -0.043 local terms energy: -74.392944 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -184.773920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.773920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.211719 (E_RNA) where: Base-Base interactions energy: -116.871 where: short stacking energy: -37.190 Base-Backbone interact. energy: 0.170 local terms energy: -68.535041 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -162.162195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.162195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.803828 (E_RNA) where: Base-Base interactions energy: -104.568 where: short stacking energy: -38.623 Base-Backbone interact. energy: -0.122 local terms energy: -66.338000 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -100.415478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.415478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.062478 (E_RNA) where: Base-Base interactions energy: -67.981 where: short stacking energy: -23.952 Base-Backbone interact. energy: 3.047 local terms energy: -45.825699 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -233.028356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.028356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.183540 (E_RNA) where: Base-Base interactions energy: -159.081 where: short stacking energy: -70.535 Base-Backbone interact. energy: 0.118 local terms energy: -74.838279 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -228.117735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.117735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.331459 (E_RNA) where: Base-Base interactions energy: -152.778 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.324 local terms energy: -75.852659 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -208.797334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.797334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.967803 (E_RNA) where: Base-Base interactions energy: -134.002 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.549 local terms energy: -74.416417 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -209.081617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.081617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.429966 (E_RNA) where: Base-Base interactions energy: -143.655 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.749 local terms energy: -65.026839 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -189.671052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.671052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.893656 (E_RNA) where: Base-Base interactions energy: -130.600 where: short stacking energy: -60.159 Base-Backbone interact. energy: -0.005 local terms energy: -62.288176 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -2.974 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -185.950553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.950553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.980797 (E_RNA) where: Base-Base interactions energy: -121.002 where: short stacking energy: -42.965 Base-Backbone interact. energy: -0.908 local terms energy: -65.501460 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -155.066102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.066102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.180779 (E_RNA) where: Base-Base interactions energy: -107.849 where: short stacking energy: -46.217 Base-Backbone interact. energy: -0.512 local terms energy: -50.819392 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -101.822770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.822770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.963264 (E_RNA) where: Base-Base interactions energy: -62.600 where: short stacking energy: -24.444 Base-Backbone interact. energy: -0.660 local terms energy: -45.703635 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: 3.030 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -235.151515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.151515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.151847 (E_RNA) where: Base-Base interactions energy: -152.534 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.201 local terms energy: -82.694652 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -230.237697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.237697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.267812 (E_RNA) where: Base-Base interactions energy: -145.015 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.666 local terms energy: -85.364506 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -21.431 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -214.709293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.709293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.759713 (E_RNA) where: Base-Base interactions energy: -146.734 where: short stacking energy: -58.535 Base-Backbone interact. energy: 0.289 local terms energy: -68.313925 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -14.355 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: 7 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -207.380587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.380587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.237283 (E_RNA) where: Base-Base interactions energy: -132.139 where: short stacking energy: -60.080 Base-Backbone interact. energy: -0.104 local terms energy: -76.994944 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 1.857 (S_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: 69 Temperature: 1.157143 Total energy: -198.213223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.213223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.408550 (E_RNA) where: Base-Base interactions energy: -124.193 where: short stacking energy: -47.851 Base-Backbone interact. energy: -1.421 local terms energy: -72.794164 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -191.460849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.460849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.578296 (E_RNA) where: Base-Base interactions energy: -131.583 where: short stacking energy: -46.820 Base-Backbone interact. energy: -1.195 local terms energy: -61.411416 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.610 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -169.861518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.861518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.155577 (E_RNA) where: Base-Base interactions energy: -119.427 where: short stacking energy: -37.601 Base-Backbone interact. energy: -0.123 local terms energy: -53.606098 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -9.795 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 3.294 (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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -108.331135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.331135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.843273 (E_RNA) where: Base-Base interactions energy: -65.967 where: short stacking energy: -25.113 Base-Backbone interact. energy: -0.334 local terms energy: -48.542828 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -235.149823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.149823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.277416 (E_RNA) where: Base-Base interactions energy: -148.521 where: short stacking energy: -69.549 Base-Backbone interact. energy: -0.614 local terms energy: -86.384091 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.128 (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: 8 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -226.087909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.087909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.198699 (E_RNA) where: Base-Base interactions energy: -149.314 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.176 local terms energy: -78.218380 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -211.263247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.263247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.722745 (E_RNA) where: Base-Base interactions energy: -145.631 where: short stacking energy: -57.992 Base-Backbone interact. energy: -0.832 local terms energy: -66.030754 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -190.648452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.648452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.545854 (E_RNA) where: Base-Base interactions energy: -124.627 where: short stacking energy: -55.746 Base-Backbone interact. energy: -0.032 local terms energy: -66.887550 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.897 (S_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: 70 Temperature: 1.157143 Total energy: -192.336057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.336057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.188062 (E_RNA) where: Base-Base interactions energy: -128.544 where: short stacking energy: -50.438 Base-Backbone interact. energy: -0.730 local terms energy: -64.481632 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.852 (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: 70 Temperature: 1.221429 Total energy: -194.492475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.492475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.145977 (E_RNA) where: Base-Base interactions energy: -128.912 where: short stacking energy: -50.006 Base-Backbone interact. energy: -0.669 local terms energy: -65.564699 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -8.269 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: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -184.141061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.141061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.064890 (E_RNA) where: Base-Base interactions energy: -118.183 where: short stacking energy: -52.664 Base-Backbone interact. energy: 0.339 local terms energy: -68.257558 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -133.655639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.655639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.119058 (E_RNA) where: Base-Base interactions energy: -85.244 where: short stacking energy: -36.050 Base-Backbone interact. energy: 1.471 local terms energy: -52.345957 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -227.583903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.583903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.768899 (E_RNA) where: Base-Base interactions energy: -153.937 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.203 local terms energy: -73.628693 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -215.401552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.401552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.621977 (E_RNA) where: Base-Base interactions energy: -144.545 where: short stacking energy: -60.639 Base-Backbone interact. energy: -0.346 local terms energy: -71.352382 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 0.220 (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: 8 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -221.396789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.396789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.716845 (E_RNA) where: Base-Base interactions energy: -140.773 where: short stacking energy: -59.837 Base-Backbone interact. energy: -0.370 local terms energy: -81.588034 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -203.118241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.118241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.311475 (E_RNA) where: Base-Base interactions energy: -142.203 where: short stacking energy: -63.322 Base-Backbone interact. energy: -0.678 local terms energy: -61.430328 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 1.193 (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: 71 Temperature: 1.157143 Total energy: -198.256707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.256707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.777100 (E_RNA) where: Base-Base interactions energy: -117.463 where: short stacking energy: -49.797 Base-Backbone interact. energy: -0.036 local terms energy: -81.278326 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -194.417996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.417996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.855177 (E_RNA) where: Base-Base interactions energy: -125.572 where: short stacking energy: -56.843 Base-Backbone interact. energy: 1.037 local terms energy: -73.320437 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -171.581243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.581243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.765176 (E_RNA) where: Base-Base interactions energy: -110.939 where: short stacking energy: -43.828 Base-Backbone interact. energy: -0.496 local terms energy: -61.329881 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -122.120559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.120559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.008563 (E_RNA) where: Base-Base interactions energy: -82.219 where: short stacking energy: -25.115 Base-Backbone interact. energy: 0.390 local terms energy: -44.179645 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -3.597 Dist. restrs. and SS energy: 3.888 (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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -229.262463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.262463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.415257 (E_RNA) where: Base-Base interactions energy: -157.561 where: short stacking energy: -72.552 Base-Backbone interact. energy: 1.970 local terms energy: -74.082870 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.153 (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: 3 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -227.502028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.502028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.790179 (E_RNA) where: Base-Base interactions energy: -140.400 where: short stacking energy: -59.921 Base-Backbone interact. energy: -0.463 local terms energy: -86.927006 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -17.719 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: 8 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -225.686024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.686024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.845285 (E_RNA) where: Base-Base interactions energy: -142.142 where: short stacking energy: -64.497 Base-Backbone interact. energy: -0.441 local terms energy: -83.262223 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -208.298872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.298872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.748164 (E_RNA) where: Base-Base interactions energy: -139.061 where: short stacking energy: -51.621 Base-Backbone interact. energy: -0.649 local terms energy: -70.037453 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 1.449 (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: 7 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -189.906975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.906975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.194583 (E_RNA) where: Base-Base interactions energy: -123.615 where: short stacking energy: -46.174 Base-Backbone interact. energy: 0.393 local terms energy: -70.311500 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -154.260617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.260617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.969997 (E_RNA) where: Base-Base interactions energy: -112.972 where: short stacking energy: -40.044 Base-Backbone interact. energy: -0.028 local terms energy: -46.969793 where: bonds (distance) C4'-P energy: -5.214 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -181.969738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.969738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.664437 (E_RNA) where: Base-Base interactions energy: -116.431 where: short stacking energy: -43.017 Base-Backbone interact. energy: -1.355 local terms energy: -66.878082 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 2.695 (S_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: 72 Temperature: 1.350000 Total energy: -144.791895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.791895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.853796 (E_RNA) where: Base-Base interactions energy: -89.527 where: short stacking energy: -26.502 Base-Backbone interact. energy: 2.327 local terms energy: -62.653643 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -236.158614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.158614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.532381 (E_RNA) where: Base-Base interactions energy: -157.497 where: short stacking energy: -73.688 Base-Backbone interact. energy: -0.492 local terms energy: -78.542906 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -238.471336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.471336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.726386 (E_RNA) where: Base-Base interactions energy: -161.024 where: short stacking energy: -65.553 Base-Backbone interact. energy: -0.601 local terms energy: -77.456525 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -19.670 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -221.801901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.801901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.837767 (E_RNA) where: Base-Base interactions energy: -150.241 where: short stacking energy: -62.154 Base-Backbone interact. energy: -0.653 local terms energy: -70.944111 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -14.426 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: 73 Temperature: 1.092857 Total energy: -206.362083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.362083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.504381 (E_RNA) where: Base-Base interactions energy: -140.813 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.830 local terms energy: -66.063950 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -174.506484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.506484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.126318 (E_RNA) where: Base-Base interactions energy: -111.042 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.171 local terms energy: -68.240397 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 4.620 (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: 6 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -161.866655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.866655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.034927 (E_RNA) where: Base-Base interactions energy: -112.533 where: short stacking energy: -46.377 Base-Backbone interact. energy: -0.231 local terms energy: -53.271100 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -1.070 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -175.553440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.553440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.369183 (E_RNA) where: Base-Base interactions energy: -108.216 where: short stacking energy: -36.662 Base-Backbone interact. energy: -1.254 local terms energy: -67.899322 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -9.117 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -122.085563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.085563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.506922 (E_RNA) where: Base-Base interactions energy: -77.915 where: short stacking energy: -30.516 Base-Backbone interact. energy: 1.996 local terms energy: -49.763456 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -236.865380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.865380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.992100 (E_RNA) where: Base-Base interactions energy: -153.778 where: short stacking energy: -66.527 Base-Backbone interact. energy: 0.515 local terms energy: -83.943570 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -225.270334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.270334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.479814 (E_RNA) where: Base-Base interactions energy: -153.595 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.600 local terms energy: -71.284352 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -19.632 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -223.107599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.107599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.795777 (E_RNA) where: Base-Base interactions energy: -138.912 where: short stacking energy: -54.379 Base-Backbone interact. energy: -0.512 local terms energy: -84.371537 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.688 (S_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: 74 Temperature: 1.092857 Total energy: -199.178881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.178881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.243396 (E_RNA) where: Base-Base interactions energy: -136.483 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.664 local terms energy: -62.095750 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -13.347 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -160.378713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.378713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.804329 (E_RNA) where: Base-Base interactions energy: -99.908 where: short stacking energy: -37.063 Base-Backbone interact. energy: 1.653 local terms energy: -66.552188 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -174.255417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.255417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.516431 (E_RNA) where: Base-Base interactions energy: -109.701 where: short stacking energy: -44.085 Base-Backbone interact. energy: -0.078 local terms energy: -71.737116 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -184.487107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.487107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.715031 (E_RNA) where: Base-Base interactions energy: -125.297 where: short stacking energy: -47.287 Base-Backbone interact. energy: -0.818 local terms energy: -58.600214 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -8.221 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -130.181705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.181705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.022999 (E_RNA) where: Base-Base interactions energy: -89.283 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.233 local terms energy: -42.506728 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -9.679 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -228.023644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.023644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.484536 (E_RNA) where: Base-Base interactions energy: -144.555 where: short stacking energy: -62.905 Base-Backbone interact. energy: -0.371 local terms energy: -83.558952 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -219.437156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.437156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.719423 (E_RNA) where: Base-Base interactions energy: -147.306 where: short stacking energy: -63.760 Base-Backbone interact. energy: -0.576 local terms energy: -71.836600 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -16.827 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: 8 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -214.620245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.620245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.854330 (E_RNA) where: Base-Base interactions energy: -136.735 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.449 local terms energy: -77.922521 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -188.855848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.855848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.610860 (E_RNA) where: Base-Base interactions energy: -130.064 where: short stacking energy: -49.788 Base-Backbone interact. energy: -0.631 local terms energy: -58.915354 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -11.584 Dist. restrs. and SS energy: 0.755 (S_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: 75 Temperature: 1.157143 Total energy: -165.275331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.275331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.423058 (E_RNA) where: Base-Base interactions energy: -117.286 where: short stacking energy: -48.352 Base-Backbone interact. energy: -0.095 local terms energy: -53.199915 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -8.365 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -177.063858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.063858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.118853 (E_RNA) where: Base-Base interactions energy: -121.461 where: short stacking energy: -39.014 Base-Backbone interact. energy: -0.857 local terms energy: -54.951681 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -174.510420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.510420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.293139 (E_RNA) where: Base-Base interactions energy: -117.806 where: short stacking energy: -57.869 Base-Backbone interact. energy: -0.082 local terms energy: -64.405141 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 7.783 (S_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: 75 Temperature: 1.350000 Total energy: -119.882912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.882912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.513166 (E_RNA) where: Base-Base interactions energy: -81.006 where: short stacking energy: -36.040 Base-Backbone interact. energy: 0.076 local terms energy: -43.583382 where: bonds (distance) C4'-P energy: -5.844 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -218.165903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.165903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.335244 (E_RNA) where: Base-Base interactions energy: -147.247 where: short stacking energy: -61.445 Base-Backbone interact. energy: -0.816 local terms energy: -70.490317 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.169 (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: 1 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -219.827956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.827956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.032588 (E_RNA) where: Base-Base interactions energy: -142.928 where: short stacking energy: -58.081 Base-Backbone interact. energy: -0.237 local terms energy: -76.867739 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -208.700436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.700436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.024819 (E_RNA) where: Base-Base interactions energy: -135.780 where: short stacking energy: -56.045 Base-Backbone interact. energy: -0.440 local terms energy: -74.902796 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -186.745388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.745388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.113084 (E_RNA) where: Base-Base interactions energy: -131.397 where: short stacking energy: -48.161 Base-Backbone interact. energy: 2.178 local terms energy: -57.894981 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -9.189 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -10.615 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: 6 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -183.956243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.956243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.685307 (E_RNA) where: Base-Base interactions energy: -120.295 where: short stacking energy: -45.154 Base-Backbone interact. energy: -0.135 local terms energy: -68.509130 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -180.915004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.915004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.348754 (E_RNA) where: Base-Base interactions energy: -129.515 where: short stacking energy: -43.517 Base-Backbone interact. energy: -0.905 local terms energy: -50.929084 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -5.235 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -103.682722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.682722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.377111 (E_RNA) where: Base-Base interactions energy: -63.418 where: short stacking energy: -24.913 Base-Backbone interact. energy: 1.203 local terms energy: -49.162609 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -123.188396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.188396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.276858 (E_RNA) where: Base-Base interactions energy: -83.611 where: short stacking energy: -23.892 Base-Backbone interact. energy: -0.118 local terms energy: -48.547827 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -1.770 Dist. restrs. and SS energy: 9.088 (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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -229.919575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.919575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.275314 (E_RNA) where: Base-Base interactions energy: -152.904 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.748 local terms energy: -76.624004 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -218.263201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.263201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.486963 (E_RNA) where: Base-Base interactions energy: -144.380 where: short stacking energy: -61.369 Base-Backbone interact. energy: 1.091 local terms energy: -75.197313 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -14.521 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: 8 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -218.787357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.787357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.387993 (E_RNA) where: Base-Base interactions energy: -140.857 where: short stacking energy: -55.664 Base-Backbone interact. energy: -0.849 local terms energy: -77.948555 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.601 (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: 6 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -180.814509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.814509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.723354 (E_RNA) where: Base-Base interactions energy: -120.427 where: short stacking energy: -43.282 Base-Backbone interact. energy: -0.284 local terms energy: -63.268882 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -6.334 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -180.842401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.842401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.211253 (E_RNA) where: Base-Base interactions energy: -122.400 where: short stacking energy: -45.292 Base-Backbone interact. energy: -0.321 local terms energy: -61.386530 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -13.601 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -190.336773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.336773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.654198 (E_RNA) where: Base-Base interactions energy: -131.290 where: short stacking energy: -45.953 Base-Backbone interact. energy: -1.175 local terms energy: -58.189247 where: bonds (distance) C4'-P energy: -9.966 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -150.592826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.592826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.020870 (E_RNA) where: Base-Base interactions energy: -106.629 where: short stacking energy: -46.755 Base-Backbone interact. energy: -0.160 local terms energy: -49.114610 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -145.088667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.088667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.890384 (E_RNA) where: Base-Base interactions energy: -90.872 where: short stacking energy: -40.021 Base-Backbone interact. energy: -0.386 local terms energy: -61.223129 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -214.165489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.165489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.515343 (E_RNA) where: Base-Base interactions energy: -142.312 where: short stacking energy: -60.928 Base-Backbone interact. energy: -0.343 local terms energy: -71.859445 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -223.418455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.418455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.489468 (E_RNA) where: Base-Base interactions energy: -150.998 where: short stacking energy: -64.915 Base-Backbone interact. energy: -0.802 local terms energy: -72.076661 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -16.621 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -215.882860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.882860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.634987 (E_RNA) where: Base-Base interactions energy: -136.049 where: short stacking energy: -56.164 Base-Backbone interact. energy: -0.339 local terms energy: -80.246929 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -198.910912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.910912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.826363 (E_RNA) where: Base-Base interactions energy: -127.335 where: short stacking energy: -56.806 Base-Backbone interact. energy: -0.059 local terms energy: -74.633756 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -13.495 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -201.767940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.767940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.310670 (E_RNA) where: Base-Base interactions energy: -137.402 where: short stacking energy: -65.994 Base-Backbone interact. energy: -0.547 local terms energy: -64.362176 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -13.755 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -176.742723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.742723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.214219 (E_RNA) where: Base-Base interactions energy: -119.543 where: short stacking energy: -49.700 Base-Backbone interact. energy: 3.122 local terms energy: -64.532886 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -146.317228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.317228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.209169 (E_RNA) where: Base-Base interactions energy: -86.849 where: short stacking energy: -33.097 Base-Backbone interact. energy: -0.552 local terms energy: -63.808285 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 4.892 (S_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: 78 Temperature: 1.350000 Total energy: -155.275195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.275195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.201742 (E_RNA) where: Base-Base interactions energy: -97.348 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.463 local terms energy: -61.391035 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -230.829578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.829578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.976200 (E_RNA) where: Base-Base interactions energy: -153.267 where: short stacking energy: -67.663 Base-Backbone interact. energy: -0.338 local terms energy: -77.644051 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -217.747800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.747800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.791367 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -51.979 Base-Backbone interact. energy: 0.815 local terms energy: -72.778911 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -13.177 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: 3 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -216.689336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.689336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.052761 (E_RNA) where: Base-Base interactions energy: -142.038 where: short stacking energy: -54.513 Base-Backbone interact. energy: 1.196 local terms energy: -76.210520 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -195.236607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.236607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.543897 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -46.766 Base-Backbone interact. energy: 0.051 local terms energy: -61.442474 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -9.152 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: 6 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -196.668272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.668272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.827245 (E_RNA) where: Base-Base interactions energy: -137.543 where: short stacking energy: -53.724 Base-Backbone interact. energy: 0.712 local terms energy: -62.942209 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -193.253157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.419665 (E_RNA) where: Base-Base interactions energy: -121.437 where: short stacking energy: -40.851 Base-Backbone interact. energy: -0.240 local terms energy: -73.286883 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -11.620 Dist. restrs. and SS energy: 1.167 (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: 7 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -145.318360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.318360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.522890 (E_RNA) where: Base-Base interactions energy: -94.042 where: short stacking energy: -28.404 Base-Backbone interact. energy: 0.148 local terms energy: -54.852436 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -10.215 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -174.878848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.878848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.829861 (E_RNA) where: Base-Base interactions energy: -113.954 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.012 local terms energy: -63.976992 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -13.278 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -222.649496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.649496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.878954 (E_RNA) where: Base-Base interactions energy: -155.891 where: short stacking energy: -57.931 Base-Backbone interact. energy: -0.432 local terms energy: -66.598630 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -6.827 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -16.435 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -221.540619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.540619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.960306 (E_RNA) where: Base-Base interactions energy: -149.847 where: short stacking energy: -68.016 Base-Backbone interact. energy: -0.120 local terms energy: -71.993425 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -217.881628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.881628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.222814 (E_RNA) where: Base-Base interactions energy: -143.717 where: short stacking energy: -58.739 Base-Backbone interact. energy: -0.952 local terms energy: -74.125623 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -188.946392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.946392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.309727 (E_RNA) where: Base-Base interactions energy: -127.310 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.968 local terms energy: -61.032085 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -6.251 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -185.645311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.645311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.944535 (E_RNA) where: Base-Base interactions energy: -119.166 where: short stacking energy: -39.209 Base-Backbone interact. energy: -0.345 local terms energy: -66.433387 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -8.501 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: 6 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -189.806916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.806916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.441388 (E_RNA) where: Base-Base interactions energy: -123.117 where: short stacking energy: -48.448 Base-Backbone interact. energy: -0.080 local terms energy: -69.342449 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -162.750821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.750821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.201733 (E_RNA) where: Base-Base interactions energy: -109.539 where: short stacking energy: -39.485 Base-Backbone interact. energy: -0.059 local terms energy: -59.603707 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -12.503 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: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -152.174182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.653498 (E_RNA) where: Base-Base interactions energy: -105.732 where: short stacking energy: -31.497 Base-Backbone interact. energy: 0.306 local terms energy: -51.403514 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 4.479 (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: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -234.262631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.262631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.367875 (E_RNA) where: Base-Base interactions energy: -150.372 where: short stacking energy: -60.061 Base-Backbone interact. energy: -0.585 local terms energy: -83.937149 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -222.540413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.540413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.873052 (E_RNA) where: Base-Base interactions energy: -144.539 where: short stacking energy: -58.480 Base-Backbone interact. energy: -0.352 local terms energy: -78.466849 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -211.537161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.537161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.956889 (E_RNA) where: Base-Base interactions energy: -139.627 where: short stacking energy: -55.810 Base-Backbone interact. energy: 0.513 local terms energy: -73.648323 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -11.375 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -175.838446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.838446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.672871 (E_RNA) where: Base-Base interactions energy: -115.746 where: short stacking energy: -38.119 Base-Backbone interact. energy: 0.587 local terms energy: -61.513503 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -185.915122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.915122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.189410 (E_RNA) where: Base-Base interactions energy: -125.463 where: short stacking energy: -52.916 Base-Backbone interact. energy: -0.662 local terms energy: -61.460035 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -9.677 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -175.180999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.180999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.199973 (E_RNA) where: Base-Base interactions energy: -114.950 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.030 local terms energy: -62.561971 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -147.868724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.868724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.789037 (E_RNA) where: Base-Base interactions energy: -102.966 where: short stacking energy: -36.686 Base-Backbone interact. energy: -0.027 local terms energy: -50.739008 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -1.050 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -127.591048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.591048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.142620 (E_RNA) where: Base-Base interactions energy: -98.031 where: short stacking energy: -29.938 Base-Backbone interact. energy: 0.688 local terms energy: -34.799721 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -0.572 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: 0.465 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -226.838739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.838739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.143773 (E_RNA) where: Base-Base interactions energy: -148.775 where: short stacking energy: -68.055 Base-Backbone interact. energy: -0.602 local terms energy: -77.767300 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -15.886 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: 3 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -219.312745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.312745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.444842 (E_RNA) where: Base-Base interactions energy: -151.198 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.092 local terms energy: -70.606587 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -208.792186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.792186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.007706 (E_RNA) where: Base-Base interactions energy: -136.210 where: short stacking energy: -51.953 Base-Backbone interact. energy: -0.399 local terms energy: -73.398484 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -17.193 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: 5 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -198.073294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.073294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.417680 (E_RNA) where: Base-Base interactions energy: -128.019 where: short stacking energy: -46.682 Base-Backbone interact. energy: -0.797 local terms energy: -70.601155 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -187.931907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.931907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.232848 (E_RNA) where: Base-Base interactions energy: -130.261 where: short stacking energy: -46.149 Base-Backbone interact. energy: 0.328 local terms energy: -58.299396 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -9.890 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: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -179.829444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.829444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.516521 (E_RNA) where: Base-Base interactions energy: -116.072 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.363 local terms energy: -66.081717 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -152.083063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.083063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.940066 (E_RNA) where: Base-Base interactions energy: -103.994 where: short stacking energy: -41.755 Base-Backbone interact. energy: 0.792 local terms energy: -57.960957 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -119.891819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.891819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.078391 (E_RNA) where: Base-Base interactions energy: -83.611 where: short stacking energy: -14.414 Base-Backbone interact. energy: 1.045 local terms energy: -52.512999 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 15.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -223.588840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.588840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.812912 (E_RNA) where: Base-Base interactions energy: -150.979 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.752 local terms energy: -72.082209 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -16.681 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: 1 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -220.430741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.430741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.500887 (E_RNA) where: Base-Base interactions energy: -145.145 where: short stacking energy: -62.329 Base-Backbone interact. energy: -0.032 local terms energy: -75.439164 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.070 (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: 83 Temperature: 1.028571 Total energy: -202.383628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.465236 (E_RNA) where: Base-Base interactions energy: -136.408 where: short stacking energy: -49.909 Base-Backbone interact. energy: -0.683 local terms energy: -67.939846 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -185.880645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.880645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.731227 (E_RNA) where: Base-Base interactions energy: -121.186 where: short stacking energy: -45.258 Base-Backbone interact. energy: -0.809 local terms energy: -64.736395 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -202.851420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.851420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.215152 (E_RNA) where: Base-Base interactions energy: -142.398 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.853 local terms energy: -60.676413 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -167.820608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.820608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.090889 (E_RNA) where: Base-Base interactions energy: -110.206 where: short stacking energy: -43.220 Base-Backbone interact. energy: -0.445 local terms energy: -61.287346 where: bonds (distance) C4'-P energy: -5.693 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -180.375064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.375064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.814660 (E_RNA) where: Base-Base interactions energy: -121.605 where: short stacking energy: -51.250 Base-Backbone interact. energy: -0.333 local terms energy: -59.876979 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 1.440 (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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -124.805500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.805500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.198157 (E_RNA) where: Base-Base interactions energy: -84.244 where: short stacking energy: -30.298 Base-Backbone interact. energy: 0.370 local terms energy: -51.479232 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -224.535537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.535537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.580751 (E_RNA) where: Base-Base interactions energy: -143.763 where: short stacking energy: -60.179 Base-Backbone interact. energy: -0.042 local terms energy: -80.775642 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -210.475235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.475235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.912891 (E_RNA) where: Base-Base interactions energy: -132.760 where: short stacking energy: -57.076 Base-Backbone interact. energy: -0.833 local terms energy: -77.319441 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -213.875620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.875620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.324115 (E_RNA) where: Base-Base interactions energy: -138.269 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.397 local terms energy: -75.657193 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -15.997 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -175.229197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.229197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.643384 (E_RNA) where: Base-Base interactions energy: -122.385 where: short stacking energy: -43.745 Base-Backbone interact. energy: -0.824 local terms energy: -52.434230 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -7.174 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: 4 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -176.249486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.249486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.976835 (E_RNA) where: Base-Base interactions energy: -121.418 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.491 local terms energy: -56.407207 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -10.625 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -179.640961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.640961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.659151 (E_RNA) where: Base-Base interactions energy: -115.949 where: short stacking energy: -49.529 Base-Backbone interact. energy: -1.007 local terms energy: -67.473008 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -175.124113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.124113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.328303 (E_RNA) where: Base-Base interactions energy: -117.378 where: short stacking energy: -36.475 Base-Backbone interact. energy: -0.254 local terms energy: -60.696470 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -110.535356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.535356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.502423 (E_RNA) where: Base-Base interactions energy: -70.718 where: short stacking energy: -25.354 Base-Backbone interact. energy: 2.232 local terms energy: -53.051396 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -1.922 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -223.558870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.558870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.356670 (E_RNA) where: Base-Base interactions energy: -149.438 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.337 local terms energy: -74.581291 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -16.716 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -219.960978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.960978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.056064 (E_RNA) where: Base-Base interactions energy: -138.272 where: short stacking energy: -53.193 Base-Backbone interact. energy: -0.550 local terms energy: -82.238707 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -218.380570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.380570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.612451 (E_RNA) where: Base-Base interactions energy: -141.246 where: short stacking energy: -59.243 Base-Backbone interact. energy: -1.310 local terms energy: -76.057215 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -14.378 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: 4 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -185.342978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.342978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.561161 (E_RNA) where: Base-Base interactions energy: -122.847 where: short stacking energy: -48.511 Base-Backbone interact. energy: 0.151 local terms energy: -63.865241 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -176.538414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.538414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.195473 (E_RNA) where: Base-Base interactions energy: -111.769 where: short stacking energy: -37.551 Base-Backbone interact. energy: -0.563 local terms energy: -65.862723 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -8.224 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -182.916118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.916118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.232258 (E_RNA) where: Base-Base interactions energy: -124.507 where: short stacking energy: -56.412 Base-Backbone interact. energy: 0.408 local terms energy: -64.133710 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -16.637 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: 6 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -158.766938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.766938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.517066 (E_RNA) where: Base-Base interactions energy: -106.155 where: short stacking energy: -34.116 Base-Backbone interact. energy: -0.159 local terms energy: -56.203693 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -9.347 flat angles P-C4'-P energy: -2.335 tors. eta vs tors. theta energy: -10.872 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -111.555443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.555443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.907904 (E_RNA) where: Base-Base interactions energy: -81.865 where: short stacking energy: -34.459 Base-Backbone interact. energy: -0.687 local terms energy: -38.355817 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -9.112 flat angles P-C4'-P energy: 0.993 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 9.352 (S_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: 86 Temperature: 0.900000 Total energy: -233.678444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.678444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.669713 (E_RNA) where: Base-Base interactions energy: -153.866 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.567 local terms energy: -80.237361 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -214.534173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.534173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.639702 (E_RNA) where: Base-Base interactions energy: -142.396 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.560 local terms energy: -73.378583 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -208.970648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.970648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.427468 (E_RNA) where: Base-Base interactions energy: -138.562 where: short stacking energy: -57.308 Base-Backbone interact. energy: -1.034 local terms energy: -69.831608 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -13.439 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: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -195.729594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.729594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.779131 (E_RNA) where: Base-Base interactions energy: -126.944 where: short stacking energy: -43.479 Base-Backbone interact. energy: -1.007 local terms energy: -67.827304 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -186.220277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.220277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.431672 (E_RNA) where: Base-Base interactions energy: -122.648 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.626 local terms energy: -66.157627 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 3.211 (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: 5 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -179.136425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.136425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.514893 (E_RNA) where: Base-Base interactions energy: -121.302 where: short stacking energy: -42.387 Base-Backbone interact. energy: -0.146 local terms energy: -59.151016 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -181.458797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.458797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.323500 (E_RNA) where: Base-Base interactions energy: -126.416 where: short stacking energy: -47.865 Base-Backbone interact. energy: -0.021 local terms energy: -59.885943 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -3.930 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 4.865 (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: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -145.146493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.146493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.766407 (E_RNA) where: Base-Base interactions energy: -95.961 where: short stacking energy: -39.825 Base-Backbone interact. energy: -0.475 local terms energy: -54.329707 where: bonds (distance) C4'-P energy: -8.543 bonds (distance) P-C4' energy: -8.785 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 5.620 (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: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -229.353501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.353501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.174505 (E_RNA) where: Base-Base interactions energy: -150.511 where: short stacking energy: -58.473 Base-Backbone interact. energy: -0.597 local terms energy: -79.066444 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -220.898746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.898746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.170842 (E_RNA) where: Base-Base interactions energy: -144.187 where: short stacking energy: -52.805 Base-Backbone interact. energy: -0.565 local terms energy: -76.622167 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -211.864045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.864045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.908662 (E_RNA) where: Base-Base interactions energy: -133.679 where: short stacking energy: -52.476 Base-Backbone interact. energy: -0.744 local terms energy: -78.485630 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -204.735469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.735469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.594504 (E_RNA) where: Base-Base interactions energy: -134.340 where: short stacking energy: -50.260 Base-Backbone interact. energy: -0.013 local terms energy: -73.242137 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 2.859 (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: 4 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -197.222349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.222349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.332704 (E_RNA) where: Base-Base interactions energy: -133.466 where: short stacking energy: -58.025 Base-Backbone interact. energy: -0.470 local terms energy: -63.396748 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -10.251 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -180.736196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.736196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.761883 (E_RNA) where: Base-Base interactions energy: -110.178 where: short stacking energy: -50.160 Base-Backbone interact. energy: 2.311 local terms energy: -75.894852 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -17.236 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -162.314084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.314084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.705192 (E_RNA) where: Base-Base interactions energy: -107.593 where: short stacking energy: -40.381 Base-Backbone interact. energy: -0.692 local terms energy: -55.420461 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -10.477 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -141.468983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.468983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.195352 (E_RNA) where: Base-Base interactions energy: -94.492 where: short stacking energy: -36.898 Base-Backbone interact. energy: -0.143 local terms energy: -50.559713 where: bonds (distance) C4'-P energy: -7.060 bonds (distance) P-C4' energy: -9.452 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -10.983 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -234.414741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.414741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.683344 (E_RNA) where: Base-Base interactions energy: -153.560 where: short stacking energy: -64.680 Base-Backbone interact. energy: -0.528 local terms energy: -80.595643 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -16.904 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: 1 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -210.527918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.527918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.792148 (E_RNA) where: Base-Base interactions energy: -136.787 where: short stacking energy: -53.586 Base-Backbone interact. energy: 0.772 local terms energy: -74.776531 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -210.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.921648 (E_RNA) where: Base-Base interactions energy: -141.925 where: short stacking energy: -59.421 Base-Backbone interact. energy: -0.054 local terms energy: -73.595004 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -194.157223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.157223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.845355 (E_RNA) where: Base-Base interactions energy: -127.801 where: short stacking energy: -54.780 Base-Backbone interact. energy: -0.707 local terms energy: -70.336990 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -12.202 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -193.039648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.039648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.453041 (E_RNA) where: Base-Base interactions energy: -127.244 where: short stacking energy: -53.643 Base-Backbone interact. energy: -0.441 local terms energy: -65.768224 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -13.045 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: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -160.357524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.357524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.790863 (E_RNA) where: Base-Base interactions energy: -103.472 where: short stacking energy: -40.185 Base-Backbone interact. energy: -0.230 local terms energy: -58.089506 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -8.402 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: 7 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -150.386484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.386484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.697784 (E_RNA) where: Base-Base interactions energy: -101.835 where: short stacking energy: -37.045 Base-Backbone interact. energy: 0.800 local terms energy: -52.662476 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -162.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.686569 (E_RNA) where: Base-Base interactions energy: -98.536 where: short stacking energy: -37.676 Base-Backbone interact. energy: -0.327 local terms energy: -63.823508 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -12.817 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: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -230.187119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.187119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.540322 (E_RNA) where: Base-Base interactions energy: -151.877 where: short stacking energy: -64.650 Base-Backbone interact. energy: -0.577 local terms energy: -78.086556 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -16.323 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -212.820730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.820730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.939120 (E_RNA) where: Base-Base interactions energy: -141.888 where: short stacking energy: -60.765 Base-Backbone interact. energy: 2.271 local terms energy: -75.322291 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 2.118 (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: 1 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -214.569632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.773834 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.334 local terms energy: -72.405023 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -15.180 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: 4 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -190.596895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.596895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.274068 (E_RNA) where: Base-Base interactions energy: -128.121 where: short stacking energy: -49.431 Base-Backbone interact. energy: 1.269 local terms energy: -64.930618 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -189.030439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.030439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.675771 (E_RNA) where: Base-Base interactions energy: -122.907 where: short stacking energy: -48.234 Base-Backbone interact. energy: -0.873 local terms energy: -68.902672 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -173.448183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.448183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.342708 (E_RNA) where: Base-Base interactions energy: -113.901 where: short stacking energy: -45.088 Base-Backbone interact. energy: -0.056 local terms energy: -62.386164 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -131.738128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.738128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.306248 (E_RNA) where: Base-Base interactions energy: -86.562 where: short stacking energy: -30.482 Base-Backbone interact. energy: -0.154 local terms energy: -49.590241 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -5.164 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 4.568 (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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -152.680995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.680995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.013274 (E_RNA) where: Base-Base interactions energy: -89.461 where: short stacking energy: -37.766 Base-Backbone interact. energy: -0.400 local terms energy: -67.152196 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -223.614408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.614408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.621064 (E_RNA) where: Base-Base interactions energy: -145.030 where: short stacking energy: -58.538 Base-Backbone interact. energy: -0.503 local terms energy: -78.088379 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -210.891393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.891393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.227375 (E_RNA) where: Base-Base interactions energy: -142.760 where: short stacking energy: -53.704 Base-Backbone interact. energy: -0.239 local terms energy: -69.604640 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -215.611157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.611157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.389616 (E_RNA) where: Base-Base interactions energy: -143.468 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.423 local terms energy: -72.498846 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -190.952377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.952377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.538695 (E_RNA) where: Base-Base interactions energy: -126.086 where: short stacking energy: -51.200 Base-Backbone interact. energy: 2.835 local terms energy: -68.288133 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -193.259867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.259867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.654378 (E_RNA) where: Base-Base interactions energy: -126.063 where: short stacking energy: -50.219 Base-Backbone interact. energy: -0.093 local terms energy: -70.498553 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 3.395 (S_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: 90 Temperature: 1.221429 Total energy: -179.560917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.560917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.910258 (E_RNA) where: Base-Base interactions energy: -120.533 where: short stacking energy: -47.707 Base-Backbone interact. energy: -0.500 local terms energy: -61.057490 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -168.992378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.992378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.963508 (E_RNA) where: Base-Base interactions energy: -109.420 where: short stacking energy: -41.054 Base-Backbone interact. energy: -0.303 local terms energy: -60.240647 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -7.889 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: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -124.837690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.837690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.520964 (E_RNA) where: Base-Base interactions energy: -82.747 where: short stacking energy: -36.146 Base-Backbone interact. energy: -0.637 local terms energy: -47.845154 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -8.909 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -217.577055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.577055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.802318 (E_RNA) where: Base-Base interactions energy: -141.297 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.749 local terms energy: -75.757148 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -226.675738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.675738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.890949 (E_RNA) where: Base-Base interactions energy: -149.059 where: short stacking energy: -63.834 Base-Backbone interact. energy: -0.448 local terms energy: -77.617951 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -211.481107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.481107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.458846 (E_RNA) where: Base-Base interactions energy: -141.331 where: short stacking energy: -56.721 Base-Backbone interact. energy: 0.853 local terms energy: -72.980744 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 1.978 (S_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: 91 Temperature: 1.092857 Total energy: -200.664733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.664733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.226363 (E_RNA) where: Base-Base interactions energy: -135.253 where: short stacking energy: -54.944 Base-Backbone interact. energy: -0.268 local terms energy: -67.705558 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -14.733 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -183.336675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.336675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.860870 (E_RNA) where: Base-Base interactions energy: -130.608 where: short stacking energy: -44.959 Base-Backbone interact. energy: -0.030 local terms energy: -55.223325 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -175.881071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.881071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.151508 (E_RNA) where: Base-Base interactions energy: -117.767 where: short stacking energy: -34.951 Base-Backbone interact. energy: -0.367 local terms energy: -58.017691 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -183.084394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.084394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.126848 (E_RNA) where: Base-Base interactions energy: -122.775 where: short stacking energy: -50.267 Base-Backbone interact. energy: -0.794 local terms energy: -61.714922 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -11.256 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -144.130002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.130002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.628593 (E_RNA) where: Base-Base interactions energy: -99.532 where: short stacking energy: -31.183 Base-Backbone interact. energy: -0.620 local terms energy: -50.232104 where: bonds (distance) C4'-P energy: -7.996 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -212.269367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.269367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.690523 (E_RNA) where: Base-Base interactions energy: -139.947 where: short stacking energy: -57.676 Base-Backbone interact. energy: 0.309 local terms energy: -73.450885 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.421 (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: 1 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -219.142278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.236638 (E_RNA) where: Base-Base interactions energy: -142.113 where: short stacking energy: -57.407 Base-Backbone interact. energy: 0.668 local terms energy: -77.791851 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -17.810 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: 4 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -208.479190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.479190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.005400 (E_RNA) where: Base-Base interactions energy: -135.072 where: short stacking energy: -54.235 Base-Backbone interact. energy: -0.638 local terms energy: -73.296001 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -18.025 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: 2 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -191.604338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.604338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.576462 (E_RNA) where: Base-Base interactions energy: -131.263 where: short stacking energy: -59.483 Base-Backbone interact. energy: -0.128 local terms energy: -64.562756 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -165.413829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.413829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.117639 (E_RNA) where: Base-Base interactions energy: -104.609 where: short stacking energy: -46.691 Base-Backbone interact. energy: -0.123 local terms energy: -65.385546 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 4.704 (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: 5 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -170.751750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.751750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.790065 (E_RNA) where: Base-Base interactions energy: -120.579 where: short stacking energy: -48.412 Base-Backbone interact. energy: -0.929 local terms energy: -51.281731 where: bonds (distance) C4'-P energy: -8.104 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -10.658 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -127.003880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.003880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.579721 (E_RNA) where: Base-Base interactions energy: -82.291 where: short stacking energy: -34.567 Base-Backbone interact. energy: -0.120 local terms energy: -59.169478 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 14.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -152.795654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.795654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.882585 (E_RNA) where: Base-Base interactions energy: -105.348 where: short stacking energy: -40.786 Base-Backbone interact. energy: 0.272 local terms energy: -53.957790 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -11.856 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -224.418281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.418281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.440409 (E_RNA) where: Base-Base interactions energy: -145.979 where: short stacking energy: -62.639 Base-Backbone interact. energy: -0.275 local terms energy: -78.185645 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -223.391541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.391541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.742918 (E_RNA) where: Base-Base interactions energy: -146.918 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.602 local terms energy: -76.223222 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -205.328041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.328041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.412786 (E_RNA) where: Base-Base interactions energy: -134.999 where: short stacking energy: -56.201 Base-Backbone interact. energy: -1.096 local terms energy: -69.318735 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -199.216000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.216000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.013181 (E_RNA) where: Base-Base interactions energy: -130.348 where: short stacking energy: -50.924 Base-Backbone interact. energy: -0.020 local terms energy: -71.645172 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -194.265100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.265100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.204232 (E_RNA) where: Base-Base interactions energy: -132.510 where: short stacking energy: -47.256 Base-Backbone interact. energy: -0.162 local terms energy: -65.532242 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -183.488476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.488476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.463030 (E_RNA) where: Base-Base interactions energy: -126.297 where: short stacking energy: -47.761 Base-Backbone interact. energy: -0.244 local terms energy: -57.921577 where: bonds (distance) C4'-P energy: -8.688 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -100.377431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.377431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.872533 (E_RNA) where: Base-Base interactions energy: -62.195 where: short stacking energy: -26.695 Base-Backbone interact. energy: -0.144 local terms energy: -53.700509 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -149.178747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.178747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.915634 (E_RNA) where: Base-Base interactions energy: -97.134 where: short stacking energy: -31.875 Base-Backbone interact. energy: -0.308 local terms energy: -54.062217 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -1.578 Dist. restrs. and SS energy: 1.737 (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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -220.694084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.694084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.831912 (E_RNA) where: Base-Base interactions energy: -140.678 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.195 local terms energy: -79.958716 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -205.505165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.505165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.595787 (E_RNA) where: Base-Base interactions energy: -143.375 where: short stacking energy: -58.341 Base-Backbone interact. energy: -0.634 local terms energy: -61.586472 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -201.600621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.600621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.606575 (E_RNA) where: Base-Base interactions energy: -133.390 where: short stacking energy: -46.473 Base-Backbone interact. energy: -0.720 local terms energy: -67.496545 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -183.747423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.747423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.366436 (E_RNA) where: Base-Base interactions energy: -128.984 where: short stacking energy: -43.793 Base-Backbone interact. energy: -0.310 local terms energy: -57.638505 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -182.640845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.640845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.596915 (E_RNA) where: Base-Base interactions energy: -118.738 where: short stacking energy: -38.331 Base-Backbone interact. energy: 1.129 local terms energy: -66.987697 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -167.607442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.607442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.512419 (E_RNA) where: Base-Base interactions energy: -109.986 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.123 local terms energy: -61.403623 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -10.073 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -136.016760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.016760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.897355 (E_RNA) where: Base-Base interactions energy: -87.917 where: short stacking energy: -29.999 Base-Backbone interact. energy: -1.337 local terms energy: -49.643259 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -109.216959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.216959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.997649 (E_RNA) where: Base-Base interactions energy: -74.527 where: short stacking energy: -26.217 Base-Backbone interact. energy: -0.073 local terms energy: -52.743294 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -0.075 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 15.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -231.045673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.045673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.075210 (E_RNA) where: Base-Base interactions energy: -144.563 where: short stacking energy: -58.049 Base-Backbone interact. energy: -0.276 local terms energy: -86.236990 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -19.674 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: 4 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -200.694610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.694610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.289793 (E_RNA) where: Base-Base interactions energy: -133.648 where: short stacking energy: -53.018 Base-Backbone interact. energy: -0.698 local terms energy: -66.943789 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -208.313239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.313239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.743683 (E_RNA) where: Base-Base interactions energy: -146.370 where: short stacking energy: -64.603 Base-Backbone interact. energy: -0.459 local terms energy: -61.914299 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -189.222244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.222244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.795951 (E_RNA) where: Base-Base interactions energy: -122.114 where: short stacking energy: -38.863 Base-Backbone interact. energy: -0.556 local terms energy: -67.125350 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -10.237 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: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -178.851945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.851945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.809006 (E_RNA) where: Base-Base interactions energy: -112.337 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.190 local terms energy: -68.939642 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -155.814732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.814732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.096518 (E_RNA) where: Base-Base interactions energy: -93.841 where: short stacking energy: -37.108 Base-Backbone interact. energy: -0.420 local terms energy: -67.836279 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -132.886804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.886804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.470741 (E_RNA) where: Base-Base interactions energy: -83.713 where: short stacking energy: -25.793 Base-Backbone interact. energy: 0.287 local terms energy: -53.043996 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -0.444 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -100.980989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.980989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.693758 (E_RNA) where: Base-Base interactions energy: -61.229 where: short stacking energy: -26.985 Base-Backbone interact. energy: -0.330 local terms energy: -46.134746 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -8.162 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 6.713 (S_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: 96 Temperature: 0.900000 Total energy: -219.569682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.569682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.866533 (E_RNA) where: Base-Base interactions energy: -140.194 where: short stacking energy: -57.826 Base-Backbone interact. energy: -0.480 local terms energy: -79.192389 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -194.932864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.932864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.115623 (E_RNA) where: Base-Base interactions energy: -127.010 where: short stacking energy: -51.086 Base-Backbone interact. energy: -0.925 local terms energy: -67.180956 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -200.719662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.719662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.235725 (E_RNA) where: Base-Base interactions energy: -133.225 where: short stacking energy: -44.683 Base-Backbone interact. energy: -0.480 local terms energy: -67.530720 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -196.681923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.681923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.458064 (E_RNA) where: Base-Base interactions energy: -132.660 where: short stacking energy: -51.633 Base-Backbone interact. energy: -0.402 local terms energy: -64.472286 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -188.831825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.831825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.569934 (E_RNA) where: Base-Base interactions energy: -127.804 where: short stacking energy: -56.408 Base-Backbone interact. energy: -0.157 local terms energy: -67.898452 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -178.143230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.143230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.638257 (E_RNA) where: Base-Base interactions energy: -109.470 where: short stacking energy: -32.061 Base-Backbone interact. energy: -0.245 local terms energy: -71.923401 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -13.099 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -90.339795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.339795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.947440 (E_RNA) where: Base-Base interactions energy: -46.297 where: short stacking energy: -14.671 Base-Backbone interact. energy: -0.285 local terms energy: -54.176466 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -89.493395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.493395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.176149 (E_RNA) where: Base-Base interactions energy: -50.740 where: short stacking energy: -28.301 Base-Backbone interact. energy: 2.532 local terms energy: -50.968413 where: bonds (distance) C4'-P energy: -8.494 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 9.683 (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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -228.323719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.323719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.749051 (E_RNA) where: Base-Base interactions energy: -145.531 where: short stacking energy: -57.864 Base-Backbone interact. energy: -0.526 local terms energy: -84.268649 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -217.516887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.516887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.585660 (E_RNA) where: Base-Base interactions energy: -141.057 where: short stacking energy: -55.110 Base-Backbone interact. energy: -0.554 local terms energy: -75.974904 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -197.887607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.887607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.967548 (E_RNA) where: Base-Base interactions energy: -132.794 where: short stacking energy: -52.851 Base-Backbone interact. energy: -0.256 local terms energy: -64.917841 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -14.188 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -207.930307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.930307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.349362 (E_RNA) where: Base-Base interactions energy: -134.313 where: short stacking energy: -55.531 Base-Backbone interact. energy: -0.654 local terms energy: -73.381717 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -182.186655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.186655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.660439 (E_RNA) where: Base-Base interactions energy: -121.387 where: short stacking energy: -35.913 Base-Backbone interact. energy: -0.398 local terms energy: -65.357555 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -156.920165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.920165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.126084 (E_RNA) where: Base-Base interactions energy: -100.603 where: short stacking energy: -30.868 Base-Backbone interact. energy: -0.612 local terms energy: -59.911055 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -133.595406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.595406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.862717 (E_RNA) where: Base-Base interactions energy: -82.988 where: short stacking energy: -30.553 Base-Backbone interact. energy: -0.394 local terms energy: -51.480616 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -3.048 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -118.065920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.065920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.873138 (E_RNA) where: Base-Base interactions energy: -72.832 where: short stacking energy: -27.501 Base-Backbone interact. energy: -0.287 local terms energy: -52.753565 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -228.635722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.635722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.939221 (E_RNA) where: Base-Base interactions energy: -153.749 where: short stacking energy: -65.306 Base-Backbone interact. energy: -0.442 local terms energy: -78.640215 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -16.412 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.892 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -216.580301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.580301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.104566 (E_RNA) where: Base-Base interactions energy: -142.827 where: short stacking energy: -55.996 Base-Backbone interact. energy: 3.457 local terms energy: -77.734835 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -12.835 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -213.927738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.927738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.201062 (E_RNA) where: Base-Base interactions energy: -139.239 where: short stacking energy: -57.015 Base-Backbone interact. energy: -0.704 local terms energy: -74.257571 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -207.028142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.028142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.104145 (E_RNA) where: Base-Base interactions energy: -136.374 where: short stacking energy: -56.292 Base-Backbone interact. energy: 0.065 local terms energy: -71.817162 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -173.714996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.714996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.866534 (E_RNA) where: Base-Base interactions energy: -125.165 where: short stacking energy: -53.921 Base-Backbone interact. energy: -0.277 local terms energy: -53.831311 where: bonds (distance) C4'-P energy: -7.822 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -14.072 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -177.549304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.549304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.671789 (E_RNA) where: Base-Base interactions energy: -120.403 where: short stacking energy: -46.320 Base-Backbone interact. energy: -0.072 local terms energy: -62.196803 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -9.044 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 5.122 (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: 7 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -136.255437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.255437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.921536 (E_RNA) where: Base-Base interactions energy: -85.955 where: short stacking energy: -22.763 Base-Backbone interact. energy: -0.259 local terms energy: -53.708007 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 3.666 (S_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: -132.647780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.647780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.176299 (E_RNA) where: Base-Base interactions energy: -91.094 where: short stacking energy: -34.414 Base-Backbone interact. energy: -0.443 local terms energy: -53.844574 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -9.433 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 10.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -232.506779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.506779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.867758 (E_RNA) where: Base-Base interactions energy: -154.186 where: short stacking energy: -65.546 Base-Backbone interact. energy: 1.319 local terms energy: -81.842609 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -218.453647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.453647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.618216 (E_RNA) where: Base-Base interactions energy: -140.784 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.222 local terms energy: -77.612260 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -205.110787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.110787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.459424 (E_RNA) where: Base-Base interactions energy: -132.809 where: short stacking energy: -55.182 Base-Backbone interact. energy: -0.591 local terms energy: -76.059305 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -205.959034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.959034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.210544 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -55.810 Base-Backbone interact. energy: 0.929 local terms energy: -69.178591 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -161.660903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.660903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.450366 (E_RNA) where: Base-Base interactions energy: -105.442 where: short stacking energy: -39.480 Base-Backbone interact. energy: -0.140 local terms energy: -62.513111 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -145.108119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.108119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.215605 (E_RNA) where: Base-Base interactions energy: -87.609 where: short stacking energy: -27.995 Base-Backbone interact. energy: -0.185 local terms energy: -62.339880 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -153.512002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.512002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.411063 (E_RNA) where: Base-Base interactions energy: -108.422 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.204 local terms energy: -50.509193 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -8.969 flat angles C4'-P-C4' energy: -4.254 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -136.130482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.130482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.085628 (E_RNA) where: Base-Base interactions energy: -79.888 where: short stacking energy: -28.390 Base-Backbone interact. energy: -0.528 local terms energy: -61.670059 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -219.852640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.852640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.391237 (E_RNA) where: Base-Base interactions energy: -138.736 where: short stacking energy: -64.580 Base-Backbone interact. energy: -0.073 local terms energy: -82.581273 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -213.133824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.133824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.232222 (E_RNA) where: Base-Base interactions energy: -144.059 where: short stacking energy: -47.666 Base-Backbone interact. energy: -0.731 local terms energy: -68.749169 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -211.226603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.226603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.886302 (E_RNA) where: Base-Base interactions energy: -133.040 where: short stacking energy: -50.638 Base-Backbone interact. energy: -1.267 local terms energy: -78.135529 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -211.585476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.585476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.834572 (E_RNA) where: Base-Base interactions energy: -144.506 where: short stacking energy: -59.249 Base-Backbone interact. energy: -0.140 local terms energy: -67.188624 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -161.683770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.683770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.232530 (E_RNA) where: Base-Base interactions energy: -102.255 where: short stacking energy: -38.252 Base-Backbone interact. energy: -0.104 local terms energy: -66.220539 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -167.674105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.674105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.305506 (E_RNA) where: Base-Base interactions energy: -116.645 where: short stacking energy: -41.925 Base-Backbone interact. energy: -0.108 local terms energy: -54.205992 where: bonds (distance) C4'-P energy: -7.982 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -9.181 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -158.850105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.850105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.835881 (E_RNA) where: Base-Base interactions energy: -94.552 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.478 local terms energy: -69.805774 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 5.986 (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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -133.959135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.959135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.814909 (E_RNA) where: Base-Base interactions energy: -85.464 where: short stacking energy: -26.991 Base-Backbone interact. energy: -0.505 local terms energy: -51.846113 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -220.343429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.343429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.355459 (E_RNA) where: Base-Base interactions energy: -143.756 where: short stacking energy: -59.940 Base-Backbone interact. energy: 0.017 local terms energy: -77.616119 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -212.944313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.944313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.218246 (E_RNA) where: Base-Base interactions energy: -140.105 where: short stacking energy: -57.031 Base-Backbone interact. energy: -0.656 local terms energy: -72.457305 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -13.089 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: 3 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -207.455456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.455456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.645715 (E_RNA) where: Base-Base interactions energy: -137.086 where: short stacking energy: -54.158 Base-Backbone interact. energy: -0.413 local terms energy: -70.146936 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -207.754684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.754684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.433855 (E_RNA) where: Base-Base interactions energy: -129.960 where: short stacking energy: -55.402 Base-Backbone interact. energy: -0.639 local terms energy: -77.834865 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -145.437280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.437280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.178866 (E_RNA) where: Base-Base interactions energy: -94.426 where: short stacking energy: -27.170 Base-Backbone interact. energy: -0.058 local terms energy: -55.797589 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -181.358921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.358921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.596854 (E_RNA) where: Base-Base interactions energy: -118.017 where: short stacking energy: -47.754 Base-Backbone interact. energy: -0.261 local terms energy: -67.318748 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -1.263 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -155.652083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.652083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.416580 (E_RNA) where: Base-Base interactions energy: -101.347 where: short stacking energy: -33.383 Base-Backbone interact. energy: -0.257 local terms energy: -58.815135 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -133.756308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.756308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.778544 (E_RNA) where: Base-Base interactions energy: -89.859 where: short stacking energy: -37.868 Base-Backbone interact. energy: -0.422 local terms energy: -50.497389 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -214.661484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.661484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.057241 (E_RNA) where: Base-Base interactions energy: -133.700 where: short stacking energy: -48.093 Base-Backbone interact. energy: -0.495 local terms energy: -81.039194 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -216.273424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.273424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.589139 (E_RNA) where: Base-Base interactions energy: -141.195 where: short stacking energy: -46.158 Base-Backbone interact. energy: -1.117 local terms energy: -74.277163 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -219.871903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.871903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.217113 (E_RNA) where: Base-Base interactions energy: -137.386 where: short stacking energy: -55.510 Base-Backbone interact. energy: -0.595 local terms energy: -82.236418 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -201.682140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.682140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.856095 (E_RNA) where: Base-Base interactions energy: -135.439 where: short stacking energy: -52.744 Base-Backbone interact. energy: -0.621 local terms energy: -65.796329 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -187.389954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.389954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.429566 (E_RNA) where: Base-Base interactions energy: -121.164 where: short stacking energy: -50.391 Base-Backbone interact. energy: -0.097 local terms energy: -68.169139 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -173.778939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.778939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.264144 (E_RNA) where: Base-Base interactions energy: -117.346 where: short stacking energy: -44.910 Base-Backbone interact. energy: -0.416 local terms energy: -59.502132 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -155.981047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.981047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.782720 (E_RNA) where: Base-Base interactions energy: -96.675 where: short stacking energy: -44.166 Base-Backbone interact. energy: 1.020 local terms energy: -63.127510 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -153.238163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.238163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.312252 (E_RNA) where: Base-Base interactions energy: -108.115 where: short stacking energy: -36.079 Base-Backbone interact. energy: 0.302 local terms energy: -56.724106 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -210.377568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.377568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.639728 (E_RNA) where: Base-Base interactions energy: -131.254 where: short stacking energy: -47.610 Base-Backbone interact. energy: -0.372 local terms energy: -79.013646 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -215.759512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.759512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.946703 (E_RNA) where: Base-Base interactions energy: -147.706 where: short stacking energy: -54.164 Base-Backbone interact. energy: 0.787 local terms energy: -69.027679 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -8.851 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -10.580 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: 1 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -207.832685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.832685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.176071 (E_RNA) where: Base-Base interactions energy: -137.660 where: short stacking energy: -58.528 Base-Backbone interact. energy: -0.576 local terms energy: -69.940189 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -184.209463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.209463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.578870 (E_RNA) where: Base-Base interactions energy: -130.183 where: short stacking energy: -50.576 Base-Backbone interact. energy: -0.405 local terms energy: -54.990735 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -10.403 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -8.832 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -198.805090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.805090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.976858 (E_RNA) where: Base-Base interactions energy: -130.784 where: short stacking energy: -45.255 Base-Backbone interact. energy: -0.533 local terms energy: -69.486098 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -9.873 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -152.440797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.440797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.624860 (E_RNA) where: Base-Base interactions energy: -101.196 where: short stacking energy: -39.955 Base-Backbone interact. energy: -0.104 local terms energy: -56.324660 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -133.603777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.603777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.286241 (E_RNA) where: Base-Base interactions energy: -81.553 where: short stacking energy: -34.977 Base-Backbone interact. energy: -1.597 local terms energy: -57.136654 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -3.366 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -146.074050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.074050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.099536 (E_RNA) where: Base-Base interactions energy: -104.094 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.229 local terms energy: -45.776575 where: bonds (distance) C4'-P energy: -7.115 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -221.041601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.041601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.243825 (E_RNA) where: Base-Base interactions energy: -151.983 where: short stacking energy: -64.810 Base-Backbone interact. energy: 1.702 local terms energy: -70.963174 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -15.051 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -205.826287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.826287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.340699 (E_RNA) where: Base-Base interactions energy: -129.065 where: short stacking energy: -49.242 Base-Backbone interact. energy: -1.647 local terms energy: -75.833998 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -194.859145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.859145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.888155 (E_RNA) where: Base-Base interactions energy: -126.610 where: short stacking energy: -46.213 Base-Backbone interact. energy: -0.536 local terms energy: -69.741812 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -202.613798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.613798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.197566 (E_RNA) where: Base-Base interactions energy: -127.311 where: short stacking energy: -50.875 Base-Backbone interact. energy: -0.430 local terms energy: -75.456561 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -14.975 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: 3 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -202.172398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.172398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.587623 (E_RNA) where: Base-Base interactions energy: -141.023 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.622 local terms energy: -63.321711 where: bonds (distance) C4'-P energy: -9.577 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -158.644453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.644453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080103 (E_RNA) where: Base-Base interactions energy: -96.458 where: short stacking energy: -40.636 Base-Backbone interact. energy: -0.062 local terms energy: -65.559789 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -138.130128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.130128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.153218 (E_RNA) where: Base-Base interactions energy: -90.630 where: short stacking energy: -31.872 Base-Backbone interact. energy: -0.167 local terms energy: -52.356983 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -138.826525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.826525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.063123 (E_RNA) where: Base-Base interactions energy: -86.240 where: short stacking energy: -38.357 Base-Backbone interact. energy: -0.281 local terms energy: -55.594545 where: bonds (distance) C4'-P energy: -6.701 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -221.796049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.796049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.120128 (E_RNA) where: Base-Base interactions energy: -144.614 where: short stacking energy: -64.148 Base-Backbone interact. energy: -0.840 local terms energy: -76.666716 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -14.537 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: 6 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -202.361858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.361858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.694390 (E_RNA) where: Base-Base interactions energy: -128.561 where: short stacking energy: -52.280 Base-Backbone interact. energy: -0.576 local terms energy: -75.557646 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 2.333 (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: 4 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -199.113016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.113016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.541045 (E_RNA) where: Base-Base interactions energy: -138.276 where: short stacking energy: -55.880 Base-Backbone interact. energy: -0.965 local terms energy: -60.299997 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -200.787627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.999285 (E_RNA) where: Base-Base interactions energy: -127.348 where: short stacking energy: -52.427 Base-Backbone interact. energy: -0.435 local terms energy: -77.216586 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -19.785 Dist. restrs. and SS energy: 4.212 (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: 3 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -192.634436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.634436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.624734 (E_RNA) where: Base-Base interactions energy: -125.216 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.325 local terms energy: -69.249660 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -9.341 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -154.829081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.829081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.068211 (E_RNA) where: Base-Base interactions energy: -99.777 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.180 local terms energy: -59.111282 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 4.239 (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: 7 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -155.617632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.617632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.038406 (E_RNA) where: Base-Base interactions energy: -93.333 where: short stacking energy: -34.268 Base-Backbone interact. energy: -0.177 local terms energy: -64.528197 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -137.265490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.265490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.187330 (E_RNA) where: Base-Base interactions energy: -91.726 where: short stacking energy: -34.209 Base-Backbone interact. energy: -0.552 local terms energy: -50.909469 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 5.922 (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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -224.785841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.785841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.363460 (E_RNA) where: Base-Base interactions energy: -150.886 where: short stacking energy: -63.223 Base-Backbone interact. energy: -0.255 local terms energy: -75.004604 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -196.288487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.288487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.919236 (E_RNA) where: Base-Base interactions energy: -126.040 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.266 local terms energy: -72.991298 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -208.161780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.161780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.338750 (E_RNA) where: Base-Base interactions energy: -138.877 where: short stacking energy: -58.551 Base-Backbone interact. energy: 0.403 local terms energy: -69.900264 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -202.943341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.943341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.119715 (E_RNA) where: Base-Base interactions energy: -126.321 where: short stacking energy: -58.937 Base-Backbone interact. energy: 0.032 local terms energy: -78.830099 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -188.045939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.045939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.152484 (E_RNA) where: Base-Base interactions energy: -131.039 where: short stacking energy: -50.683 Base-Backbone interact. energy: 1.133 local terms energy: -59.081159 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -9.867 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -163.779917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.779917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.927008 (E_RNA) where: Base-Base interactions energy: -106.087 where: short stacking energy: -34.732 Base-Backbone interact. energy: -0.483 local terms energy: -61.406549 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -1.856 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -135.554775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.554775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.901976 (E_RNA) where: Base-Base interactions energy: -85.112 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.678 local terms energy: -61.590841 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -154.441841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.441841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.153831 (E_RNA) where: Base-Base interactions energy: -97.222 where: short stacking energy: -36.220 Base-Backbone interact. energy: -0.231 local terms energy: -60.700381 where: bonds (distance) C4'-P energy: -9.533 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -233.140069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.140069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.319075 (E_RNA) where: Base-Base interactions energy: -150.323 where: short stacking energy: -61.851 Base-Backbone interact. energy: -0.742 local terms energy: -82.253520 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -16.929 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: 4 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -210.075458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.075458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.474368 (E_RNA) where: Base-Base interactions energy: -134.782 where: short stacking energy: -55.158 Base-Backbone interact. energy: -1.082 local terms energy: -74.610540 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -205.334593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.334593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.223700 (E_RNA) where: Base-Base interactions energy: -136.330 where: short stacking energy: -43.440 Base-Backbone interact. energy: -0.243 local terms energy: -71.650799 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 2.889 (S_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: -198.601145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.601145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.283381 (E_RNA) where: Base-Base interactions energy: -134.524 where: short stacking energy: -55.219 Base-Backbone interact. energy: 0.319 local terms energy: -67.091655 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -10.219 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -193.592323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.592323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.478055 (E_RNA) where: Base-Base interactions energy: -126.870 where: short stacking energy: -49.072 Base-Backbone interact. energy: 0.513 local terms energy: -68.121158 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -18.471 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: 107 Temperature: 1.221429 Total energy: -126.434266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.434266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.308148 (E_RNA) where: Base-Base interactions energy: -91.541 where: short stacking energy: -32.164 Base-Backbone interact. energy: -1.043 local terms energy: -41.724043 where: bonds (distance) C4'-P energy: -5.844 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -1.573 tors. eta vs tors. theta energy: -0.436 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -158.752732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.752732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.899727 (E_RNA) where: Base-Base interactions energy: -109.676 where: short stacking energy: -42.968 Base-Backbone interact. energy: -0.342 local terms energy: -53.146627 where: bonds (distance) C4'-P energy: -9.667 bonds (distance) P-C4' energy: -7.821 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -151.264427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.264427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.586559 (E_RNA) where: Base-Base interactions energy: -94.390 where: short stacking energy: -37.841 Base-Backbone interact. energy: -0.256 local terms energy: -61.941239 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -11.908 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -210.142666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.191322 (E_RNA) where: Base-Base interactions energy: -137.585 where: short stacking energy: -49.510 Base-Backbone interact. energy: -0.812 local terms energy: -71.794099 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -212.205042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.205042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.334055 (E_RNA) where: Base-Base interactions energy: -136.984 where: short stacking energy: -48.743 Base-Backbone interact. energy: -1.027 local terms energy: -74.490653 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.129 (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: 3 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -208.844316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.844316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.205141 (E_RNA) where: Base-Base interactions energy: -139.220 where: short stacking energy: -53.102 Base-Backbone interact. energy: -0.561 local terms energy: -70.336533 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -213.397871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.397871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.179665 (E_RNA) where: Base-Base interactions energy: -138.795 where: short stacking energy: -54.358 Base-Backbone interact. energy: -0.495 local terms energy: -76.889257 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -16.909 Dist. restrs. and SS energy: 2.782 (S_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: 108 Temperature: 1.157143 Total energy: -186.558396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.558396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.961880 (E_RNA) where: Base-Base interactions energy: -131.029 where: short stacking energy: -55.036 Base-Backbone interact. energy: -0.955 local terms energy: -55.977445 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: 1.403 (S_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: 108 Temperature: 1.221429 Total energy: -117.073336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.073336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.125052 (E_RNA) where: Base-Base interactions energy: -71.071 where: short stacking energy: -24.052 Base-Backbone interact. energy: -0.274 local terms energy: -54.779869 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -159.292310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.292310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.266283 (E_RNA) where: Base-Base interactions energy: -102.216 where: short stacking energy: -42.714 Base-Backbone interact. energy: -0.150 local terms energy: -62.899795 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 5.974 (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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -148.255315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.255315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.699662 (E_RNA) where: Base-Base interactions energy: -95.260 where: short stacking energy: -29.697 Base-Backbone interact. energy: 0.452 local terms energy: -56.891580 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -3.212 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -219.997041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.997041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.214715 (E_RNA) where: Base-Base interactions energy: -140.088 where: short stacking energy: -53.121 Base-Backbone interact. energy: -0.782 local terms energy: -79.345334 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -15.312 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: 109 Temperature: 0.964286 Total energy: -207.814440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.814440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.230940 (E_RNA) where: Base-Base interactions energy: -136.890 where: short stacking energy: -55.014 Base-Backbone interact. energy: -0.493 local terms energy: -70.854714 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -206.698274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.698274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.202730 (E_RNA) where: Base-Base interactions energy: -132.335 where: short stacking energy: -40.666 Base-Backbone interact. energy: 1.027 local terms energy: -76.251275 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -207.296191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.296191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.188163 (E_RNA) where: Base-Base interactions energy: -133.025 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.466 local terms energy: -74.770827 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -184.822926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.822926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.125944 (E_RNA) where: Base-Base interactions energy: -126.358 where: short stacking energy: -44.744 Base-Backbone interact. energy: -0.318 local terms energy: -61.468019 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -12.941 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 3.303 (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: 7 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -174.722388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.722388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.353669 (E_RNA) where: Base-Base interactions energy: -103.183 where: short stacking energy: -46.379 Base-Backbone interact. energy: -0.184 local terms energy: -78.284376 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -142.012379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.012379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.356603 (E_RNA) where: Base-Base interactions energy: -102.591 where: short stacking energy: -42.288 Base-Backbone interact. energy: -0.395 local terms energy: -45.370670 where: bonds (distance) C4'-P energy: -4.523 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -11.108 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -8.465 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -134.163334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.163334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.520450 (E_RNA) where: Base-Base interactions energy: -86.741 where: short stacking energy: -32.358 Base-Backbone interact. energy: -0.142 local terms energy: -54.637542 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -224.623998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.623998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.755837 (E_RNA) where: Base-Base interactions energy: -149.680 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.599 local terms energy: -74.921999 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -224.210279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.210279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.396260 (E_RNA) where: Base-Base interactions energy: -147.920 where: short stacking energy: -62.256 Base-Backbone interact. energy: 1.038 local terms energy: -77.634267 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -200.195420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.195420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.980793 (E_RNA) where: Base-Base interactions energy: -128.495 where: short stacking energy: -52.151 Base-Backbone interact. energy: -0.816 local terms energy: -73.056444 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -204.810476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.810476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.987034 (E_RNA) where: Base-Base interactions energy: -125.311 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.657 local terms energy: -81.018816 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -161.321726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.321726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.538585 (E_RNA) where: Base-Base interactions energy: -100.929 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.298 local terms energy: -63.311947 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -159.071016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.071016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.633100 (E_RNA) where: Base-Base interactions energy: -105.332 where: short stacking energy: -40.664 Base-Backbone interact. energy: 1.171 local terms energy: -61.296252 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -11.717 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -147.504034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.504034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.527651 (E_RNA) where: Base-Base interactions energy: -103.798 where: short stacking energy: -36.616 Base-Backbone interact. energy: 0.056 local terms energy: -50.280286 where: bonds (distance) C4'-P energy: -2.621 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -120.622932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.622932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.725960 (E_RNA) where: Base-Base interactions energy: -79.495 where: short stacking energy: -29.370 Base-Backbone interact. energy: -0.169 local terms energy: -51.062046 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 10.103 (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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -223.413103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.413103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.471546 (E_RNA) where: Base-Base interactions energy: -148.478 where: short stacking energy: -66.885 Base-Backbone interact. energy: -0.480 local terms energy: -75.128638 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -207.064402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.064402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.712557 (E_RNA) where: Base-Base interactions energy: -135.980 where: short stacking energy: -57.477 Base-Backbone interact. energy: -0.902 local terms energy: -70.830680 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -9.966 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: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -206.439620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.439620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.937688 (E_RNA) where: Base-Base interactions energy: -141.415 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.745 local terms energy: -65.963998 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.498 (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: 1 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -182.112478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.112478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.146761 (E_RNA) where: Base-Base interactions energy: -116.900 where: short stacking energy: -44.439 Base-Backbone interact. energy: -0.413 local terms energy: -65.833461 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -172.248710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.248710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.307792 (E_RNA) where: Base-Base interactions energy: -103.116 where: short stacking energy: -42.224 Base-Backbone interact. energy: -0.090 local terms energy: -72.101826 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -145.619060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.619060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.139988 (E_RNA) where: Base-Base interactions energy: -97.133 where: short stacking energy: -29.807 Base-Backbone interact. energy: -0.422 local terms energy: -53.657151 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -7.977 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -159.293913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.293913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.201324 (E_RNA) where: Base-Base interactions energy: -97.673 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.407 local terms energy: -64.122098 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -108.530251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.530251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.296202 (E_RNA) where: Base-Base interactions energy: -73.603 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.070 local terms energy: -44.297286 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -10.989 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -216.294320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.294320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.633635 (E_RNA) where: Base-Base interactions energy: -146.851 where: short stacking energy: -56.923 Base-Backbone interact. energy: -0.978 local terms energy: -68.805284 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -12.805 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -209.799215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.799215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.276445 (E_RNA) where: Base-Base interactions energy: -143.192 where: short stacking energy: -59.264 Base-Backbone interact. energy: 0.989 local terms energy: -68.073990 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -14.527 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: 112 Temperature: 1.028571 Total energy: -210.644443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.644443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.904257 (E_RNA) where: Base-Base interactions energy: -133.638 where: short stacking energy: -51.249 Base-Backbone interact. energy: -0.822 local terms energy: -78.381618 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -167.649556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.649556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.434471 (E_RNA) where: Base-Base interactions energy: -100.783 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.635 local terms energy: -68.136054 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -10.695 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -183.973220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.973220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.590366 (E_RNA) where: Base-Base interactions energy: -116.790 where: short stacking energy: -42.682 Base-Backbone interact. energy: -0.395 local terms energy: -67.405443 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -11.916 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: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -148.104118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.104118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.398395 (E_RNA) where: Base-Base interactions energy: -90.115 where: short stacking energy: -31.237 Base-Backbone interact. energy: -0.161 local terms energy: -63.690631 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -158.501722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.501722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.664778 (E_RNA) where: Base-Base interactions energy: -101.074 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.054 local terms energy: -60.536784 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -83.254441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.254441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.032450 (E_RNA) where: Base-Base interactions energy: -41.586 where: short stacking energy: -14.418 Base-Backbone interact. energy: 0.371 local terms energy: -51.816948 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: 1.373 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -229.621856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.621856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.039084 (E_RNA) where: Base-Base interactions energy: -150.475 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.574 local terms energy: -78.989891 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -13.704 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -213.918725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.918725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.334264 (E_RNA) where: Base-Base interactions energy: -141.687 where: short stacking energy: -61.693 Base-Backbone interact. energy: -0.673 local terms energy: -72.062415 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -16.265 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -203.652018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.652018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.996321 (E_RNA) where: Base-Base interactions energy: -131.416 where: short stacking energy: -54.422 Base-Backbone interact. energy: -0.546 local terms energy: -72.034694 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -12.662 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: 7 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -171.161310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.161310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.207075 (E_RNA) where: Base-Base interactions energy: -112.200 where: short stacking energy: -49.026 Base-Backbone interact. energy: 0.639 local terms energy: -61.647011 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -176.981494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.981494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.637639 (E_RNA) where: Base-Base interactions energy: -115.233 where: short stacking energy: -37.389 Base-Backbone interact. energy: -0.479 local terms energy: -62.925957 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -2.985 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -158.457268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.457268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.814400 (E_RNA) where: Base-Base interactions energy: -104.891 where: short stacking energy: -47.166 Base-Backbone interact. energy: -0.277 local terms energy: -58.646422 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -132.695201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.695201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.118615 (E_RNA) where: Base-Base interactions energy: -83.635 where: short stacking energy: -32.990 Base-Backbone interact. energy: 0.292 local terms energy: -59.180455 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -84.214605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.214605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.608162 (E_RNA) where: Base-Base interactions energy: -54.773 where: short stacking energy: -37.575 Base-Backbone interact. energy: 1.124 local terms energy: -40.959479 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -11.046 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -2.915 tors. eta vs tors. theta energy: 0.169 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -223.979822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.979822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.171569 (E_RNA) where: Base-Base interactions energy: -145.136 where: short stacking energy: -57.864 Base-Backbone interact. energy: -0.002 local terms energy: -79.033200 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -217.204042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.204042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.005070 (E_RNA) where: Base-Base interactions energy: -142.759 where: short stacking energy: -56.332 Base-Backbone interact. energy: -1.006 local terms energy: -75.240362 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -202.725747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.725747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.106877 (E_RNA) where: Base-Base interactions energy: -129.263 where: short stacking energy: -59.512 Base-Backbone interact. energy: -0.187 local terms energy: -75.657430 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -14.979 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -187.960238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.960238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.589458 (E_RNA) where: Base-Base interactions energy: -129.522 where: short stacking energy: -47.432 Base-Backbone interact. energy: -0.840 local terms energy: -58.387041 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -178.323063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.323063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.655966 (E_RNA) where: Base-Base interactions energy: -124.210 where: short stacking energy: -42.693 Base-Backbone interact. energy: -1.507 local terms energy: -54.939047 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -11.504 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -8.952 Dist. restrs. and SS energy: 2.333 (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: 6 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -156.096033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.096033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.404821 (E_RNA) where: Base-Base interactions energy: -102.180 where: short stacking energy: -34.950 Base-Backbone interact. energy: -0.436 local terms energy: -60.788865 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -144.211641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.211641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.860678 (E_RNA) where: Base-Base interactions energy: -90.654 where: short stacking energy: -43.943 Base-Backbone interact. energy: -0.248 local terms energy: -55.958310 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -5.400 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -11.943 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: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -111.193279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.193279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.496737 (E_RNA) where: Base-Base interactions energy: -67.025 where: short stacking energy: -27.067 Base-Backbone interact. energy: 1.144 local terms energy: -56.616035 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -2.219 Dist. restrs. and SS energy: 11.303 (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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -220.086037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.086037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.455647 (E_RNA) where: Base-Base interactions energy: -140.727 where: short stacking energy: -57.688 Base-Backbone interact. energy: -0.946 local terms energy: -78.782638 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -214.085366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.085366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.244498 (E_RNA) where: Base-Base interactions energy: -136.352 where: short stacking energy: -54.906 Base-Backbone interact. energy: -0.959 local terms energy: -76.933626 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -200.112921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.112921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.602669 (E_RNA) where: Base-Base interactions energy: -130.511 where: short stacking energy: -60.704 Base-Backbone interact. energy: 0.260 local terms energy: -75.350831 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -16.847 Dist. restrs. and SS energy: 5.490 (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: 3 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -179.635031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.635031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.240766 (E_RNA) where: Base-Base interactions energy: -114.695 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.642 local terms energy: -64.903652 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -11.107 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -10.747 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: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -178.614624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.614624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.503335 (E_RNA) where: Base-Base interactions energy: -115.739 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.558 local terms energy: -65.206373 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -147.500939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.500939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.094407 (E_RNA) where: Base-Base interactions energy: -99.882 where: short stacking energy: -40.606 Base-Backbone interact. energy: 0.078 local terms energy: -52.290629 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -2.278 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -151.776628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.776628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.565674 (E_RNA) where: Base-Base interactions energy: -106.556 where: short stacking energy: -40.101 Base-Backbone interact. energy: -0.200 local terms energy: -53.810481 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 8.789 (S_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: 115 Temperature: 1.350000 Total energy: -124.762372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.762372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.210718 (E_RNA) where: Base-Base interactions energy: -85.674 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.356 local terms energy: -46.180629 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -222.745203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.745203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.952802 (E_RNA) where: Base-Base interactions energy: -140.984 where: short stacking energy: -53.832 Base-Backbone interact. energy: -0.894 local terms energy: -81.074639 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -226.356000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.356000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.417410 (E_RNA) where: Base-Base interactions energy: -151.774 where: short stacking energy: -61.177 Base-Backbone interact. energy: 1.279 local terms energy: -75.921695 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -205.830161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.830161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.684112 (E_RNA) where: Base-Base interactions energy: -133.712 where: short stacking energy: -54.604 Base-Backbone interact. energy: -0.362 local terms energy: -72.609362 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -187.987206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.987206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.686505 (E_RNA) where: Base-Base interactions energy: -124.928 where: short stacking energy: -56.354 Base-Backbone interact. energy: -0.402 local terms energy: -69.355569 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 6.699 (S_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: 116 Temperature: 1.157143 Total energy: -165.372323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.372323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.833259 (E_RNA) where: Base-Base interactions energy: -117.309 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.318 local terms energy: -49.206192 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -2.366 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 1.461 (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: 8 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -147.670502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.670502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.944777 (E_RNA) where: Base-Base interactions energy: -89.114 where: short stacking energy: -42.962 Base-Backbone interact. energy: -0.451 local terms energy: -65.380187 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 7.274 (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: 2 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -140.400613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.400613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.091641 (E_RNA) where: Base-Base interactions energy: -88.565 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.070 local terms energy: -58.457038 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -3.547 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -137.263771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.263771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.621422 (E_RNA) where: Base-Base interactions energy: -93.844 where: short stacking energy: -35.188 Base-Backbone interact. energy: -1.096 local terms energy: -44.774337 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -227.521838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.521838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.615295 (E_RNA) where: Base-Base interactions energy: -150.430 where: short stacking energy: -66.564 Base-Backbone interact. energy: -0.450 local terms energy: -76.859589 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -214.411950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.411950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.954557 (E_RNA) where: Base-Base interactions energy: -141.780 where: short stacking energy: -58.428 Base-Backbone interact. energy: -0.215 local terms energy: -73.160318 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -209.715100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.715100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.918954 (E_RNA) where: Base-Base interactions energy: -136.297 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.297 local terms energy: -73.324660 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -11.963 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: 7 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -187.062466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.062466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.706526 (E_RNA) where: Base-Base interactions energy: -117.516 where: short stacking energy: -57.936 Base-Backbone interact. energy: -0.135 local terms energy: -76.055562 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -14.771 Dist. restrs. and SS energy: 6.644 (S_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: 117 Temperature: 1.157143 Total energy: -177.097832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.097832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.361163 (E_RNA) where: Base-Base interactions energy: -112.104 where: short stacking energy: -37.448 Base-Backbone interact. energy: -0.861 local terms energy: -65.396559 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 1.263 (S_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: -162.968844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.968844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.866646 (E_RNA) where: Base-Base interactions energy: -95.970 where: short stacking energy: -45.527 Base-Backbone interact. energy: -0.335 local terms energy: -72.561359 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -3.739 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -118.805678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.805678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.969058 (E_RNA) where: Base-Base interactions energy: -82.863 where: short stacking energy: -17.676 Base-Backbone interact. energy: -0.389 local terms energy: -40.717241 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -5.876 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: 2.607 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -158.508170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.508170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.858342 (E_RNA) where: Base-Base interactions energy: -97.423 where: short stacking energy: -30.604 Base-Backbone interact. energy: -0.268 local terms energy: -63.166821 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -232.708931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.708931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.117873 (E_RNA) where: Base-Base interactions energy: -146.171 where: short stacking energy: -55.451 Base-Backbone interact. energy: -1.286 local terms energy: -85.661255 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -15.591 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: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -214.153040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.153040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.470233 (E_RNA) where: Base-Base interactions energy: -142.586 where: short stacking energy: -48.476 Base-Backbone interact. energy: -1.055 local terms energy: -71.982382 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -193.169435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.169435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.064020 (E_RNA) where: Base-Base interactions energy: -117.738 where: short stacking energy: -54.180 Base-Backbone interact. energy: -0.182 local terms energy: -77.143916 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -207.976997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.976997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.045192 (E_RNA) where: Base-Base interactions energy: -142.723 where: short stacking energy: -56.531 Base-Backbone interact. energy: -0.518 local terms energy: -65.059521 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -180.726987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.726987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.671383 (E_RNA) where: Base-Base interactions energy: -121.769 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.274 local terms energy: -66.628844 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -158.092047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.092047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.276697 (E_RNA) where: Base-Base interactions energy: -115.330 where: short stacking energy: -47.601 Base-Backbone interact. energy: -0.600 local terms energy: -48.346105 where: bonds (distance) C4'-P energy: -6.837 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -153.953917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.953917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.571360 (E_RNA) where: Base-Base interactions energy: -96.078 where: short stacking energy: -33.943 Base-Backbone interact. energy: -0.051 local terms energy: -62.441817 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -116.218981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.949303 (E_RNA) where: Base-Base interactions energy: -78.870 where: short stacking energy: -25.328 Base-Backbone interact. energy: -0.714 local terms energy: -43.365477 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -4.564 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 6.730 (S_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: -224.479851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.479851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.658317 (E_RNA) where: Base-Base interactions energy: -152.186 where: short stacking energy: -67.899 Base-Backbone interact. energy: 1.065 local terms energy: -73.537082 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -210.741397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.741397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.137160 (E_RNA) where: Base-Base interactions energy: -146.087 where: short stacking energy: -57.492 Base-Backbone interact. energy: -0.648 local terms energy: -64.402134 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -9.234 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -11.935 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: 7 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -206.964603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.964603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.412686 (E_RNA) where: Base-Base interactions energy: -137.628 where: short stacking energy: -61.101 Base-Backbone interact. energy: -0.269 local terms energy: -70.734368 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -195.867066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.867066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.215240 (E_RNA) where: Base-Base interactions energy: -128.073 where: short stacking energy: -55.607 Base-Backbone interact. energy: -0.467 local terms energy: -67.674710 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -179.599177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.599177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.912930 (E_RNA) where: Base-Base interactions energy: -121.709 where: short stacking energy: -46.494 Base-Backbone interact. energy: 1.250 local terms energy: -65.453689 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -188.018297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.018297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.449537 (E_RNA) where: Base-Base interactions energy: -125.761 where: short stacking energy: -42.430 Base-Backbone interact. energy: -0.193 local terms energy: -63.495446 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -155.348774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.348774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.759147 (E_RNA) where: Base-Base interactions energy: -96.282 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.447 local terms energy: -62.029547 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -114.334377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.334377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.489322 (E_RNA) where: Base-Base interactions energy: -73.411 where: short stacking energy: -22.457 Base-Backbone interact. energy: -0.480 local terms energy: -48.597455 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -1.128 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -218.612655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.612655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.948400 (E_RNA) where: Base-Base interactions energy: -144.122 where: short stacking energy: -56.987 Base-Backbone interact. energy: -0.986 local terms energy: -73.840875 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -212.587108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.587108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.683899 (E_RNA) where: Base-Base interactions energy: -140.680 where: short stacking energy: -53.822 Base-Backbone interact. energy: -0.627 local terms energy: -71.377108 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -206.021118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.021118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.405671 (E_RNA) where: Base-Base interactions energy: -133.004 where: short stacking energy: -55.648 Base-Backbone interact. energy: -0.502 local terms energy: -72.899996 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -18.008 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: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -201.814320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.814320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.286818 (E_RNA) where: Base-Base interactions energy: -137.002 where: short stacking energy: -60.656 Base-Backbone interact. energy: -0.262 local terms energy: -67.373707 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -187.209651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.209651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.375007 (E_RNA) where: Base-Base interactions energy: -122.075 where: short stacking energy: -57.400 Base-Backbone interact. energy: -0.184 local terms energy: -71.161401 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -17.205 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -171.621895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.621895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.378438 (E_RNA) where: Base-Base interactions energy: -116.936 where: short stacking energy: -50.471 Base-Backbone interact. energy: -0.149 local terms energy: -56.293124 where: bonds (distance) C4'-P energy: -5.744 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -10.609 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -89.237158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.237158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.338140 (E_RNA) where: Base-Base interactions energy: -52.128 where: short stacking energy: -18.623 Base-Backbone interact. energy: -0.594 local terms energy: -45.616182 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 9.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -148.146131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.146131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.181581 (E_RNA) where: Base-Base interactions energy: -100.467 where: short stacking energy: -37.344 Base-Backbone interact. energy: -0.447 local terms energy: -52.267238 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 5.035 (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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -228.048426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.048426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.048426 (E_RNA) where: Base-Base interactions energy: -150.554 where: short stacking energy: -60.724 Base-Backbone interact. energy: -0.791 local terms energy: -76.702789 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -207.756066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.756066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.109749 (E_RNA) where: Base-Base interactions energy: -136.968 where: short stacking energy: -53.015 Base-Backbone interact. energy: -0.749 local terms energy: -70.392086 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -195.333715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.333715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.308473 (E_RNA) where: Base-Base interactions energy: -130.382 where: short stacking energy: -53.716 Base-Backbone interact. energy: -0.313 local terms energy: -65.612958 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -208.455420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.277098 (E_RNA) where: Base-Base interactions energy: -138.091 where: short stacking energy: -63.713 Base-Backbone interact. energy: 0.763 local terms energy: -73.949110 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -189.536796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.536796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.006996 (E_RNA) where: Base-Base interactions energy: -120.958 where: short stacking energy: -59.998 Base-Backbone interact. energy: -0.294 local terms energy: -75.754929 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -181.024232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.024232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.913206 (E_RNA) where: Base-Base interactions energy: -120.466 where: short stacking energy: -46.364 Base-Backbone interact. energy: -0.151 local terms energy: -61.547912 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -126.260258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.260258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.606693 (E_RNA) where: Base-Base interactions energy: -86.020 where: short stacking energy: -32.860 Base-Backbone interact. energy: -0.519 local terms energy: -48.067202 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: 0.086 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -156.726063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.726063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.435754 (E_RNA) where: Base-Base interactions energy: -102.988 where: short stacking energy: -41.741 Base-Backbone interact. energy: -0.387 local terms energy: -59.060612 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -226.799119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.799119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.383034 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -63.972 Base-Backbone interact. energy: -1.074 local terms energy: -76.475738 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -13.395 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -204.008866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.008866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.054028 (E_RNA) where: Base-Base interactions energy: -136.974 where: short stacking energy: -51.764 Base-Backbone interact. energy: -0.462 local terms energy: -66.617822 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -213.701963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.701963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.895692 (E_RNA) where: Base-Base interactions energy: -136.241 where: short stacking energy: -59.412 Base-Backbone interact. energy: -0.124 local terms energy: -79.531602 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 2.194 (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: 3 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -193.251662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.251662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.523008 (E_RNA) where: Base-Base interactions energy: -130.966 where: short stacking energy: -56.378 Base-Backbone interact. energy: -0.318 local terms energy: -67.239353 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 5.271 (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: 6 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -160.917180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.917180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.382085 (E_RNA) where: Base-Base interactions energy: -100.540 where: short stacking energy: -43.254 Base-Backbone interact. energy: -0.259 local terms energy: -64.583424 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -168.981121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.981121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.924478 (E_RNA) where: Base-Base interactions energy: -111.293 where: short stacking energy: -39.942 Base-Backbone interact. energy: -0.686 local terms energy: -57.945161 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -9.686 flat angles P-C4'-P energy: -2.282 tors. eta vs tors. theta energy: -9.355 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -124.563867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.563867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.458672 (E_RNA) where: Base-Base interactions energy: -81.548 where: short stacking energy: -30.895 Base-Backbone interact. energy: -0.251 local terms energy: -50.659574 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -123.888378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.888378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.206059 (E_RNA) where: Base-Base interactions energy: -70.536 where: short stacking energy: -21.576 Base-Backbone interact. energy: -0.611 local terms energy: -58.059262 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -232.506639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.506639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.562571 (E_RNA) where: Base-Base interactions energy: -156.322 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.880 local terms energy: -75.360727 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -14.632 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: 7 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -210.099247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.099247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.837659 (E_RNA) where: Base-Base interactions energy: -143.071 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.163 local terms energy: -69.603633 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -190.778098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.778098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.671751 (E_RNA) where: Base-Base interactions energy: -118.276 where: short stacking energy: -42.122 Base-Backbone interact. energy: -0.574 local terms energy: -72.821336 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -190.157606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.157606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.300369 (E_RNA) where: Base-Base interactions energy: -118.619 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.525 local terms energy: -74.156006 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -173.086067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.086067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.491393 (E_RNA) where: Base-Base interactions energy: -111.399 where: short stacking energy: -44.344 Base-Backbone interact. energy: -0.199 local terms energy: -65.893423 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -169.430028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.430028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.041964 (E_RNA) where: Base-Base interactions energy: -104.692 where: short stacking energy: -41.526 Base-Backbone interact. energy: -0.041 local terms energy: -68.442256 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -8.975 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 3.612 (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: 2 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -115.682399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.682399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.113334 (E_RNA) where: Base-Base interactions energy: -75.476 where: short stacking energy: -17.024 Base-Backbone interact. energy: -0.156 local terms energy: -43.481648 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: 0.501 tors. eta vs tors. theta energy: -1.622 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: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -117.522742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.522742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.988008 (E_RNA) where: Base-Base interactions energy: -71.273 where: short stacking energy: -22.061 Base-Backbone interact. energy: 0.366 local terms energy: -56.081223 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -4.370 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -228.680072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.680072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.049672 (E_RNA) where: Base-Base interactions energy: -154.388 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.833 local terms energy: -73.829229 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -216.455137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.455137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.719079 (E_RNA) where: Base-Base interactions energy: -147.701 where: short stacking energy: -65.191 Base-Backbone interact. energy: 0.843 local terms energy: -71.860882 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -16.134 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -203.499088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.499088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.417652 (E_RNA) where: Base-Base interactions energy: -132.545 where: short stacking energy: -52.173 Base-Backbone interact. energy: -0.646 local terms energy: -73.167241 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -197.694228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.694228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.793025 (E_RNA) where: Base-Base interactions energy: -134.894 where: short stacking energy: -53.534 Base-Backbone interact. energy: -0.495 local terms energy: -62.404123 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -9.415 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -14.697 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: 6 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -172.853023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.853023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.013639 (E_RNA) where: Base-Base interactions energy: -107.869 where: short stacking energy: -34.606 Base-Backbone interact. energy: -0.288 local terms energy: -70.028392 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -11.645 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -154.352518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.352518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.599334 (E_RNA) where: Base-Base interactions energy: -106.874 where: short stacking energy: -39.992 Base-Backbone interact. energy: -0.069 local terms energy: -53.656591 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -5.783 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 6.247 (S_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: 124 Temperature: 1.285714 Total energy: -132.442882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.442882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.133121 (E_RNA) where: Base-Base interactions energy: -85.563 where: short stacking energy: -32.093 Base-Backbone interact. energy: -0.849 local terms energy: -55.720929 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 9.690 (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: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -122.784219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.784219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.248046 (E_RNA) where: Base-Base interactions energy: -72.545 where: short stacking energy: -22.571 Base-Backbone interact. energy: -0.032 local terms energy: -55.671396 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -218.700286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.700286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.725172 (E_RNA) where: Base-Base interactions energy: -144.449 where: short stacking energy: -62.942 Base-Backbone interact. energy: -0.685 local terms energy: -73.591954 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -205.162283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.162283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.942006 (E_RNA) where: Base-Base interactions energy: -137.940 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.887 local terms energy: -68.682388 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -204.900148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.900148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.608049 (E_RNA) where: Base-Base interactions energy: -134.765 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.054 local terms energy: -71.789046 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -181.434540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.434540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.375619 (E_RNA) where: Base-Base interactions energy: -118.829 where: short stacking energy: -44.879 Base-Backbone interact. energy: -0.124 local terms energy: -69.913802 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -14.045 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -198.091341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.091341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.279246 (E_RNA) where: Base-Base interactions energy: -137.121 where: short stacking energy: -54.514 Base-Backbone interact. energy: -0.293 local terms energy: -60.865275 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -12.609 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -157.929658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.929658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.859505 (E_RNA) where: Base-Base interactions energy: -104.261 where: short stacking energy: -32.707 Base-Backbone interact. energy: -0.304 local terms energy: -55.294241 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: 1.930 (S_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: 125 Temperature: 1.285714 Total energy: -118.189720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.189720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.226550 (E_RNA) where: Base-Base interactions energy: -77.469 where: short stacking energy: -28.828 Base-Backbone interact. energy: -1.212 local terms energy: -51.309349 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -2.550 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 11.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -114.232615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.232615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.767466 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -33.558 Base-Backbone interact. energy: -0.033 local terms energy: -53.416494 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 9.535 (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: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -216.475951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.475951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838868 (E_RNA) where: Base-Base interactions energy: -139.493 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.967 local terms energy: -76.378601 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -15.410 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: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -206.358801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.358801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.528593 (E_RNA) where: Base-Base interactions energy: -139.581 where: short stacking energy: -55.258 Base-Backbone interact. energy: -0.573 local terms energy: -67.593341 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -191.002680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.002680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.410460 (E_RNA) where: Base-Base interactions energy: -131.033 where: short stacking energy: -48.372 Base-Backbone interact. energy: 1.641 local terms energy: -67.017767 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -192.612404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.612404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.172580 (E_RNA) where: Base-Base interactions energy: -132.717 where: short stacking energy: -47.187 Base-Backbone interact. energy: 0.131 local terms energy: -62.602040 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -188.184811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.184811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.702559 (E_RNA) where: Base-Base interactions energy: -122.914 where: short stacking energy: -46.290 Base-Backbone interact. energy: -0.276 local terms energy: -65.595133 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -11.132 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -169.579476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.579476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.636657 (E_RNA) where: Base-Base interactions energy: -98.335 where: short stacking energy: -29.827 Base-Backbone interact. energy: 0.129 local terms energy: -74.430171 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -109.966825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.966825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.285525 (E_RNA) where: Base-Base interactions energy: -69.594 where: short stacking energy: -31.792 Base-Backbone interact. energy: -1.012 local terms energy: -46.102449 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -8.485 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -111.052442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.052442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.287847 (E_RNA) where: Base-Base interactions energy: -71.095 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.295 local terms energy: -53.897251 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -4.956 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -6.638 Dist. restrs. and SS energy: 14.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -218.512511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.512511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.741981 (E_RNA) where: Base-Base interactions energy: -137.460 where: short stacking energy: -56.715 Base-Backbone interact. energy: -0.479 local terms energy: -80.803419 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -14.953 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: 5 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -216.866075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.866075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.152541 (E_RNA) where: Base-Base interactions energy: -142.809 where: short stacking energy: -55.872 Base-Backbone interact. energy: -0.937 local terms energy: -73.840777 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -184.239491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.239491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.965835 (E_RNA) where: Base-Base interactions energy: -119.994 where: short stacking energy: -50.762 Base-Backbone interact. energy: -0.135 local terms energy: -67.836198 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 3.726 (S_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: 127 Temperature: 1.092857 Total energy: -185.166987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.166987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.318150 (E_RNA) where: Base-Base interactions energy: -120.690 where: short stacking energy: -47.302 Base-Backbone interact. energy: -0.110 local terms energy: -65.517855 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -181.389359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.389359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.015967 (E_RNA) where: Base-Base interactions energy: -127.679 where: short stacking energy: -44.868 Base-Backbone interact. energy: -0.012 local terms energy: -58.324642 where: bonds (distance) C4'-P energy: -9.131 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -160.261855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.261855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.384256 (E_RNA) where: Base-Base interactions energy: -100.805 where: short stacking energy: -38.089 Base-Backbone interact. energy: -0.597 local terms energy: -61.982000 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -13.584 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -105.824255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.824255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.022459 (E_RNA) where: Base-Base interactions energy: -60.715 where: short stacking energy: -17.521 Base-Backbone interact. energy: 0.589 local terms energy: -48.896596 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -2.335 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -141.996040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.996040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.400766 (E_RNA) where: Base-Base interactions energy: -86.121 where: short stacking energy: -29.402 Base-Backbone interact. energy: -0.338 local terms energy: -57.941531 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -213.486945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.486945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.626674 (E_RNA) where: Base-Base interactions energy: -145.600 where: short stacking energy: -60.373 Base-Backbone interact. energy: 0.008 local terms energy: -68.033950 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -220.126226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.126226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.890093 (E_RNA) where: Base-Base interactions energy: -142.313 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.727 local terms energy: -78.059224 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -193.661557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.661557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.669435 (E_RNA) where: Base-Base interactions energy: -126.924 where: short stacking energy: -46.145 Base-Backbone interact. energy: -0.393 local terms energy: -68.232478 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -9.349 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -185.543488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.543488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.747844 (E_RNA) where: Base-Base interactions energy: -115.418 where: short stacking energy: -47.726 Base-Backbone interact. energy: -1.105 local terms energy: -74.538572 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -157.630329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.630329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.184591 (E_RNA) where: Base-Base interactions energy: -104.462 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.563 local terms energy: -60.159278 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 7.554 (S_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: 128 Temperature: 1.221429 Total energy: -173.443121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.443121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.219682 (E_RNA) where: Base-Base interactions energy: -113.763 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.127 local terms energy: -63.329879 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -145.422159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.422159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.815843 (E_RNA) where: Base-Base interactions energy: -96.234 where: short stacking energy: -31.447 Base-Backbone interact. energy: 0.452 local terms energy: -55.033967 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -120.645455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.645455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.435759 (E_RNA) where: Base-Base interactions energy: -72.750 where: short stacking energy: -26.629 Base-Backbone interact. energy: 0.176 local terms energy: -56.841249 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -212.810175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.810175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.399290 (E_RNA) where: Base-Base interactions energy: -145.448 where: short stacking energy: -60.693 Base-Backbone interact. energy: -0.758 local terms energy: -67.192895 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -8.194 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: 5 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -205.387027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.387027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.038501 (E_RNA) where: Base-Base interactions energy: -137.840 where: short stacking energy: -52.896 Base-Backbone interact. energy: -0.291 local terms energy: -68.034601 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -189.861610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.861610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.614645 (E_RNA) where: Base-Base interactions energy: -122.886 where: short stacking energy: -46.049 Base-Backbone interact. energy: 0.094 local terms energy: -68.693807 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -180.992773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.992773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.834192 (E_RNA) where: Base-Base interactions energy: -120.816 where: short stacking energy: -45.406 Base-Backbone interact. energy: -1.142 local terms energy: -62.876270 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 3.841 (S_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: 129 Temperature: 1.157143 Total energy: -179.478176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.478176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.737123 (E_RNA) where: Base-Base interactions energy: -119.260 where: short stacking energy: -31.238 Base-Backbone interact. energy: -0.708 local terms energy: -61.769757 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -153.902508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.902508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.158364 (E_RNA) where: Base-Base interactions energy: -104.182 where: short stacking energy: -48.044 Base-Backbone interact. energy: -0.040 local terms energy: -55.936963 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -168.138600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.138600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.304760 (E_RNA) where: Base-Base interactions energy: -116.990 where: short stacking energy: -35.420 Base-Backbone interact. energy: -0.242 local terms energy: -52.072439 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -9.348 flat angles P-C4'-P energy: -6.638 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -120.800804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.800804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.011601 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -36.178 Base-Backbone interact. energy: -0.127 local terms energy: -49.889942 where: bonds (distance) C4'-P energy: -9.790 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 4.211 (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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -217.448202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.448202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.954958 (E_RNA) where: Base-Base interactions energy: -143.702 where: short stacking energy: -61.671 Base-Backbone interact. energy: -0.411 local terms energy: -74.650873 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -11.815 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -202.972033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.972033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.483994 (E_RNA) where: Base-Base interactions energy: -144.610 where: short stacking energy: -57.640 Base-Backbone interact. energy: -0.820 local terms energy: -58.053164 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -7.300 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -9.572 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -165.993842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.993842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.873364 (E_RNA) where: Base-Base interactions energy: -106.158 where: short stacking energy: -45.368 Base-Backbone interact. energy: -0.857 local terms energy: -65.857533 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -9.574 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -194.015112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.015112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.272527 (E_RNA) where: Base-Base interactions energy: -123.585 where: short stacking energy: -48.004 Base-Backbone interact. energy: -0.510 local terms energy: -71.177987 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -14.156 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: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -160.601682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.601682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.394668 (E_RNA) where: Base-Base interactions energy: -97.417 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.332 local terms energy: -68.644952 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 5.793 (S_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: 130 Temperature: 1.221429 Total energy: -167.284175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.284175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.663218 (E_RNA) where: Base-Base interactions energy: -110.351 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.718 local terms energy: -60.594452 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -8.602 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -155.106933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.106933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.172538 (E_RNA) where: Base-Base interactions energy: -106.327 where: short stacking energy: -47.541 Base-Backbone interact. energy: 1.459 local terms energy: -56.304459 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -142.894906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.894906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.356250 (E_RNA) where: Base-Base interactions energy: -90.873 where: short stacking energy: -36.578 Base-Backbone interact. energy: -0.184 local terms energy: -55.298593 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -6.089 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: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -239.592262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.592262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.649123 (E_RNA) where: Base-Base interactions energy: -160.245 where: short stacking energy: -71.295 Base-Backbone interact. energy: -0.542 local terms energy: -80.593272 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -180.325891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.325891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.506071 (E_RNA) where: Base-Base interactions energy: -114.671 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.730 local terms energy: -70.231191 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -192.062605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.062605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.458329 (E_RNA) where: Base-Base interactions energy: -123.155 where: short stacking energy: -42.982 Base-Backbone interact. energy: -0.632 local terms energy: -68.671622 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -8.556 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -200.524397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.524397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.268519 (E_RNA) where: Base-Base interactions energy: -133.588 where: short stacking energy: -53.715 Base-Backbone interact. energy: 0.713 local terms energy: -68.552881 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -167.521655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.521655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.156295 (E_RNA) where: Base-Base interactions energy: -110.337 where: short stacking energy: -45.374 Base-Backbone interact. energy: 0.528 local terms energy: -61.347263 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -144.957961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.957961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.134993 (E_RNA) where: Base-Base interactions energy: -96.363 where: short stacking energy: -27.715 Base-Backbone interact. energy: 0.339 local terms energy: -56.111213 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -152.143071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.143071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.107800 (E_RNA) where: Base-Base interactions energy: -90.149 where: short stacking energy: -27.160 Base-Backbone interact. energy: -0.977 local terms energy: -64.981033 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -3.354 Dist. restrs. and SS energy: 3.965 (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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -136.503841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.503841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.936042 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -34.118 Base-Backbone interact. energy: -0.113 local terms energy: -47.266190 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -2.769 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -232.208882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.208882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.460454 (E_RNA) where: Base-Base interactions energy: -149.631 where: short stacking energy: -66.121 Base-Backbone interact. energy: -0.273 local terms energy: -83.388624 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -182.332587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.332587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.245454 (E_RNA) where: Base-Base interactions energy: -109.869 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.341 local terms energy: -78.035498 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 5.913 (S_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: 132 Temperature: 1.028571 Total energy: -203.102049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.102049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.479507 (E_RNA) where: Base-Base interactions energy: -133.747 where: short stacking energy: -48.160 Base-Backbone interact. energy: 0.071 local terms energy: -69.918935 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -181.351563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.351563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.753750 (E_RNA) where: Base-Base interactions energy: -114.623 where: short stacking energy: -43.692 Base-Backbone interact. energy: 2.760 local terms energy: -69.890352 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -6.699 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: 1 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -163.735110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.735110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.314287 (E_RNA) where: Base-Base interactions energy: -98.809 where: short stacking energy: -41.627 Base-Backbone interact. energy: -1.095 local terms energy: -67.410268 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -13.960 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -163.996274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.996274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.989791 (E_RNA) where: Base-Base interactions energy: -107.178 where: short stacking energy: -37.884 Base-Backbone interact. energy: -0.204 local terms energy: -58.607689 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -147.952639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.952639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.168070 (E_RNA) where: Base-Base interactions energy: -100.551 where: short stacking energy: -35.684 Base-Backbone interact. energy: -0.575 local terms energy: -49.042349 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 2.215 (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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -173.878736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.878736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.270053 (E_RNA) where: Base-Base interactions energy: -121.794 where: short stacking energy: -48.601 Base-Backbone interact. energy: 0.056 local terms energy: -52.531759 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -9.483 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -7.478 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: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -223.751029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.751029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.890370 (E_RNA) where: Base-Base interactions energy: -149.150 where: short stacking energy: -64.477 Base-Backbone interact. energy: -0.769 local terms energy: -74.114972 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -216.291298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.291298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.695559 (E_RNA) where: Base-Base interactions energy: -140.543 where: short stacking energy: -49.715 Base-Backbone interact. energy: -0.320 local terms energy: -76.736044 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -14.291 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -178.701788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.701788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.133837 (E_RNA) where: Base-Base interactions energy: -113.510 where: short stacking energy: -46.863 Base-Backbone interact. energy: -0.455 local terms energy: -71.655838 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -175.916013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.916013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.441936 (E_RNA) where: Base-Base interactions energy: -112.664 where: short stacking energy: -44.771 Base-Backbone interact. energy: 0.335 local terms energy: -65.113277 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -9.926 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 1.526 (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: 4 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -176.433516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.433516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.374433 (E_RNA) where: Base-Base interactions energy: -116.768 where: short stacking energy: -44.796 Base-Backbone interact. energy: -1.951 local terms energy: -59.655747 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -152.076778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.076778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.000116 (E_RNA) where: Base-Base interactions energy: -95.981 where: short stacking energy: -37.143 Base-Backbone interact. energy: -1.069 local terms energy: -57.950136 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -117.142543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.142543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.782681 (E_RNA) where: Base-Base interactions energy: -83.936 where: short stacking energy: -32.179 Base-Backbone interact. energy: -0.185 local terms energy: -45.810076 where: bonds (distance) C4'-P energy: -9.252 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -9.121 flat angles P-C4'-P energy: -4.028 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 10.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -165.363659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.363659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.904176 (E_RNA) where: Base-Base interactions energy: -125.666 where: short stacking energy: -46.609 Base-Backbone interact. energy: 2.743 local terms energy: -42.980459 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -4.946 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -8.918 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -217.977382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.977382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.326229 (E_RNA) where: Base-Base interactions energy: -143.766 where: short stacking energy: -53.979 Base-Backbone interact. energy: 0.067 local terms energy: -75.184522 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -13.593 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -222.292657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.292657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.504748 (E_RNA) where: Base-Base interactions energy: -146.413 where: short stacking energy: -60.965 Base-Backbone interact. energy: -0.143 local terms energy: -75.949424 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -174.315225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.315225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.129568 (E_RNA) where: Base-Base interactions energy: -110.905 where: short stacking energy: -39.960 Base-Backbone interact. energy: -0.108 local terms energy: -65.115817 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -163.219648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.219648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.243955 (E_RNA) where: Base-Base interactions energy: -96.852 where: short stacking energy: -48.470 Base-Backbone interact. energy: -0.313 local terms energy: -71.333551 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -195.670528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.670528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.839592 (E_RNA) where: Base-Base interactions energy: -129.891 where: short stacking energy: -43.057 Base-Backbone interact. energy: -0.419 local terms energy: -65.529592 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -143.785429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.785429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.344458 (E_RNA) where: Base-Base interactions energy: -89.782 where: short stacking energy: -25.807 Base-Backbone interact. energy: -0.649 local terms energy: -56.912847 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -178.217810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.217810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.307067 (E_RNA) where: Base-Base interactions energy: -117.498 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.620 local terms energy: -60.188652 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -114.957125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.957125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.862885 (E_RNA) where: Base-Base interactions energy: -78.195 where: short stacking energy: -35.253 Base-Backbone interact. energy: 1.122 local terms energy: -53.789795 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 15.906 (S_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: 135 Temperature: 0.900000 Total energy: -215.104125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.104125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.720813 (E_RNA) where: Base-Base interactions energy: -145.558 where: short stacking energy: -59.308 Base-Backbone interact. energy: -0.277 local terms energy: -71.489909 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -217.653128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.653128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.788768 (E_RNA) where: Base-Base interactions energy: -143.549 where: short stacking energy: -57.459 Base-Backbone interact. energy: -0.247 local terms energy: -73.993241 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -171.435022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.435022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.964130 (E_RNA) where: Base-Base interactions energy: -110.631 where: short stacking energy: -36.495 Base-Backbone interact. energy: -0.122 local terms energy: -65.210535 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -184.244656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.244656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.909216 (E_RNA) where: Base-Base interactions energy: -120.145 where: short stacking energy: -48.872 Base-Backbone interact. energy: -0.200 local terms energy: -66.564329 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 2.665 (S_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: 135 Temperature: 1.157143 Total energy: -194.471745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.471745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.728429 (E_RNA) where: Base-Base interactions energy: -127.755 where: short stacking energy: -47.030 Base-Backbone interact. energy: -1.053 local terms energy: -65.920486 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -185.592346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.592346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.942554 (E_RNA) where: Base-Base interactions energy: -130.758 where: short stacking energy: -48.199 Base-Backbone interact. energy: -0.043 local terms energy: -55.517288 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -4.893 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -134.503089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.503089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.233942 (E_RNA) where: Base-Base interactions energy: -96.003 where: short stacking energy: -23.765 Base-Backbone interact. energy: -0.674 local terms energy: -39.557112 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -4.894 flat angles P-C4'-P energy: 2.610 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -127.168934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.168934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.037038 (E_RNA) where: Base-Base interactions energy: -80.781 where: short stacking energy: -29.956 Base-Backbone interact. energy: -0.001 local terms energy: -52.268070 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -209.095217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.095217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.296796 (E_RNA) where: Base-Base interactions energy: -131.809 where: short stacking energy: -48.612 Base-Backbone interact. energy: -0.213 local terms energy: -78.175085 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -205.048615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.048615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.344428 (E_RNA) where: Base-Base interactions energy: -128.400 where: short stacking energy: -48.307 Base-Backbone interact. energy: -0.229 local terms energy: -78.368544 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -169.570874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.570874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.643493 (E_RNA) where: Base-Base interactions energy: -109.455 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.023 local terms energy: -62.166348 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -157.015121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.015121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.060291 (E_RNA) where: Base-Base interactions energy: -105.108 where: short stacking energy: -39.758 Base-Backbone interact. energy: -0.248 local terms energy: -55.705019 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -189.001807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.001807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.247152 (E_RNA) where: Base-Base interactions energy: -132.151 where: short stacking energy: -50.844 Base-Backbone interact. energy: -1.246 local terms energy: -55.849885 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -9.885 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: 2 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -177.685809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.685809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.277425 (E_RNA) where: Base-Base interactions energy: -115.313 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.357 local terms energy: -64.242958 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -107.477939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.477939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.310873 (E_RNA) where: Base-Base interactions energy: -64.915 where: short stacking energy: -35.214 Base-Backbone interact. energy: -0.116 local terms energy: -59.512428 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 13.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -152.290136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.290136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.509131 (E_RNA) where: Base-Base interactions energy: -99.013 where: short stacking energy: -22.594 Base-Backbone interact. energy: -0.290 local terms energy: -54.206105 where: bonds (distance) C4'-P energy: -11.990 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 1.219 (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: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -217.145447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.145447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.598064 (E_RNA) where: Base-Base interactions energy: -136.474 where: short stacking energy: -53.621 Base-Backbone interact. energy: -0.359 local terms energy: -82.148613 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -219.527832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.527832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.949457 (E_RNA) where: Base-Base interactions energy: -145.710 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.213 local terms energy: -74.026462 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -15.572 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: 137 Temperature: 1.028571 Total energy: -176.239378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.239378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.762113 (E_RNA) where: Base-Base interactions energy: -113.875 where: short stacking energy: -44.997 Base-Backbone interact. energy: -0.062 local terms energy: -64.147862 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -203.844927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.844927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.901765 (E_RNA) where: Base-Base interactions energy: -137.599 where: short stacking energy: -51.334 Base-Backbone interact. energy: -0.690 local terms energy: -65.612649 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -9.846 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: 1 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -143.707315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.707315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.826088 (E_RNA) where: Base-Base interactions energy: -92.711 where: short stacking energy: -31.657 Base-Backbone interact. energy: 0.927 local terms energy: -56.042167 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -2.164 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -163.970076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.970076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.337678 (E_RNA) where: Base-Base interactions energy: -112.579 where: short stacking energy: -45.723 Base-Backbone interact. energy: -0.217 local terms energy: -51.780204 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -138.129620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.129620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.502551 (E_RNA) where: Base-Base interactions energy: -94.870 where: short stacking energy: -39.409 Base-Backbone interact. energy: 0.167 local terms energy: -49.336012 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -10.350 flat angles C4'-P-C4' energy: -10.551 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -180.827832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.827832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.256022 (E_RNA) where: Base-Base interactions energy: -126.266 where: short stacking energy: -48.330 Base-Backbone interact. energy: 1.179 local terms energy: -58.169164 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 2.428 (S_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: 138 Temperature: 0.900000 Total energy: -222.178787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.178787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.271166 (E_RNA) where: Base-Base interactions energy: -145.432 where: short stacking energy: -61.994 Base-Backbone interact. energy: -0.265 local terms energy: -76.574220 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -213.918749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.918749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.266257 (E_RNA) where: Base-Base interactions energy: -136.804 where: short stacking energy: -56.045 Base-Backbone interact. energy: -0.153 local terms energy: -78.150847 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -203.346382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.346382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.772106 (E_RNA) where: Base-Base interactions energy: -136.035 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.271 local terms energy: -68.668121 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -180.482200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.482200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.668882 (E_RNA) where: Base-Base interactions energy: -109.485 where: short stacking energy: -44.968 Base-Backbone interact. energy: 2.220 local terms energy: -79.504460 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -17.477 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -193.684590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.684590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.976757 (E_RNA) where: Base-Base interactions energy: -134.142 where: short stacking energy: -51.249 Base-Backbone interact. energy: 2.681 local terms energy: -63.765701 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -11.107 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -141.830460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.830460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.164134 (E_RNA) where: Base-Base interactions energy: -89.277 where: short stacking energy: -28.694 Base-Backbone interact. energy: -1.401 local terms energy: -54.485530 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -155.767007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.767007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.912343 (E_RNA) where: Base-Base interactions energy: -115.272 where: short stacking energy: -40.707 Base-Backbone interact. energy: 2.872 local terms energy: -46.512248 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -4.909 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: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -127.748500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.748500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.114120 (E_RNA) where: Base-Base interactions energy: -79.581 where: short stacking energy: -30.503 Base-Backbone interact. energy: -0.025 local terms energy: -56.507650 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 8.366 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -227.072251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.072251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.253058 (E_RNA) where: Base-Base interactions energy: -150.132 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.267 local terms energy: -76.854201 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -212.761650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.761650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.034336 (E_RNA) where: Base-Base interactions energy: -144.627 where: short stacking energy: -58.930 Base-Backbone interact. energy: -0.373 local terms energy: -68.180636 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -4.391 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -203.835129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.835129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.315404 (E_RNA) where: Base-Base interactions energy: -127.627 where: short stacking energy: -52.375 Base-Backbone interact. energy: -0.446 local terms energy: -76.931487 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -198.986631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.986631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.159975 (E_RNA) where: Base-Base interactions energy: -131.017 where: short stacking energy: -53.888 Base-Backbone interact. energy: -0.005 local terms energy: -69.379336 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -207.445193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.445193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.817091 (E_RNA) where: Base-Base interactions energy: -138.245 where: short stacking energy: -57.006 Base-Backbone interact. energy: -0.141 local terms energy: -69.450629 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -155.328945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.328945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.357412 (E_RNA) where: Base-Base interactions energy: -104.428 where: short stacking energy: -29.558 Base-Backbone interact. energy: -0.836 local terms energy: -53.093136 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -133.443941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.443941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.293982 (E_RNA) where: Base-Base interactions energy: -85.524 where: short stacking energy: -31.934 Base-Backbone interact. energy: -0.254 local terms energy: -50.516501 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -6.994 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -143.412515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.412515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.797514 (E_RNA) where: Base-Base interactions energy: -90.996 where: short stacking energy: -35.240 Base-Backbone interact. energy: -0.113 local terms energy: -57.689062 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 5.385 (S_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: 140 Temperature: 0.900000 Total energy: -221.718008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.718008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.749045 (E_RNA) where: Base-Base interactions energy: -151.672 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.279 local terms energy: -69.911052 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -219.524345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.524345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.180707 (E_RNA) where: Base-Base interactions energy: -142.953 where: short stacking energy: -62.160 Base-Backbone interact. energy: 0.494 local terms energy: -77.721509 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -209.332361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.332361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.574982 (E_RNA) where: Base-Base interactions energy: -129.120 where: short stacking energy: -48.536 Base-Backbone interact. energy: 1.222 local terms energy: -82.034722 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -17.578 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -175.595915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.595915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.518367 (E_RNA) where: Base-Base interactions energy: -119.600 where: short stacking energy: -49.947 Base-Backbone interact. energy: -0.539 local terms energy: -57.689874 where: bonds (distance) C4'-P energy: -7.705 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -202.100945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.100945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.361183 (E_RNA) where: Base-Base interactions energy: -135.475 where: short stacking energy: -57.142 Base-Backbone interact. energy: -0.066 local terms energy: -67.588889 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -161.769756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.769756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.915042 (E_RNA) where: Base-Base interactions energy: -113.145 where: short stacking energy: -44.027 Base-Backbone interact. energy: -0.391 local terms energy: -52.379202 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -151.340061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.340061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.663369 (E_RNA) where: Base-Base interactions energy: -102.776 where: short stacking energy: -50.368 Base-Backbone interact. energy: -0.030 local terms energy: -50.857573 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -5.795 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -138.214512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.214512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.209381 (E_RNA) where: Base-Base interactions energy: -97.597 where: short stacking energy: -34.622 Base-Backbone interact. energy: -0.219 local terms energy: -43.393638 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -1.300 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 2.995 (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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -216.926012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.926012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.115757 (E_RNA) where: Base-Base interactions energy: -143.212 where: short stacking energy: -52.046 Base-Backbone interact. energy: -0.358 local terms energy: -73.544841 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -224.214889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.214889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.899081 (E_RNA) where: Base-Base interactions energy: -139.157 where: short stacking energy: -58.939 Base-Backbone interact. energy: -0.731 local terms energy: -85.011030 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -194.768180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.768180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.683071 (E_RNA) where: Base-Base interactions energy: -128.293 where: short stacking energy: -51.264 Base-Backbone interact. energy: -0.306 local terms energy: -68.322013 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -180.731220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.731220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.816495 (E_RNA) where: Base-Base interactions energy: -114.967 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.204 local terms energy: -67.646091 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -193.320327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.320327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.450792 (E_RNA) where: Base-Base interactions energy: -125.917 where: short stacking energy: -49.119 Base-Backbone interact. energy: -0.389 local terms energy: -69.537570 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 2.130 (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: 8 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -164.543744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.543744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.415644 (E_RNA) where: Base-Base interactions energy: -107.463 where: short stacking energy: -38.702 Base-Backbone interact. energy: 0.102 local terms energy: -61.054909 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -165.521767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.521767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.139819 (E_RNA) where: Base-Base interactions energy: -110.499 where: short stacking energy: -42.870 Base-Backbone interact. energy: -0.201 local terms energy: -56.439335 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -8.047 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: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -141.459007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.459007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.492298 (E_RNA) where: Base-Base interactions energy: -91.129 where: short stacking energy: -28.000 Base-Backbone interact. energy: -0.394 local terms energy: -52.969505 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -9.016 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -3.543 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -219.918238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.918238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.141591 (E_RNA) where: Base-Base interactions energy: -141.317 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.795 local terms energy: -78.195399 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.223 (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: 4 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -207.800892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.800892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.225229 (E_RNA) where: Base-Base interactions energy: -137.095 where: short stacking energy: -56.398 Base-Backbone interact. energy: -1.075 local terms energy: -70.950211 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -14.273 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -194.063887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.063887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.791189 (E_RNA) where: Base-Base interactions energy: -123.831 where: short stacking energy: -46.621 Base-Backbone interact. energy: -0.051 local terms energy: -71.454609 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -195.218411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.218411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.045190 (E_RNA) where: Base-Base interactions energy: -121.700 where: short stacking energy: -49.506 Base-Backbone interact. energy: 0.331 local terms energy: -74.736885 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -158.344303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.344303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.206638 (E_RNA) where: Base-Base interactions energy: -110.012 where: short stacking energy: -49.488 Base-Backbone interact. energy: -0.656 local terms energy: -54.539161 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -6.997 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 6.862 (S_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: 142 Temperature: 1.221429 Total energy: -197.177191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.177191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.633019 (E_RNA) where: Base-Base interactions energy: -136.570 where: short stacking energy: -54.874 Base-Backbone interact. energy: -0.282 local terms energy: -60.780476 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -146.952796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.952796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.529322 (E_RNA) where: Base-Base interactions energy: -105.248 where: short stacking energy: -34.246 Base-Backbone interact. energy: 3.758 local terms energy: -52.114340 where: bonds (distance) C4'-P energy: -2.272 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -140.516214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.516214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.688160 (E_RNA) where: Base-Base interactions energy: -87.187 where: short stacking energy: -25.029 Base-Backbone interact. energy: -0.518 local terms energy: -56.983519 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -210.517798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.517798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.153101 (E_RNA) where: Base-Base interactions energy: -134.712 where: short stacking energy: -52.662 Base-Backbone interact. energy: -0.655 local terms energy: -76.231529 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -219.730435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.730435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.303901 (E_RNA) where: Base-Base interactions energy: -141.277 where: short stacking energy: -61.541 Base-Backbone interact. energy: 0.109 local terms energy: -80.325243 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -202.928572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.928572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.045013 (E_RNA) where: Base-Base interactions energy: -133.316 where: short stacking energy: -54.606 Base-Backbone interact. energy: -0.031 local terms energy: -71.043285 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -13.588 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -204.483690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.483690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.674689 (E_RNA) where: Base-Base interactions energy: -131.486 where: short stacking energy: -51.668 Base-Backbone interact. energy: -0.386 local terms energy: -73.699208 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -13.349 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -160.614090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.614090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.360194 (E_RNA) where: Base-Base interactions energy: -117.558 where: short stacking energy: -45.289 Base-Backbone interact. energy: -0.547 local terms energy: -47.255082 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -8.611 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: 2 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -198.466693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.466693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.622016 (E_RNA) where: Base-Base interactions energy: -142.961 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.098 local terms energy: -55.562988 where: bonds (distance) C4'-P energy: -9.010 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -12.137 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -159.920876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.920876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.434126 (E_RNA) where: Base-Base interactions energy: -101.133 where: short stacking energy: -37.427 Base-Backbone interact. energy: -0.128 local terms energy: -67.732926 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -135.832247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.832247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.463768 (E_RNA) where: Base-Base interactions energy: -81.981 where: short stacking energy: -22.803 Base-Backbone interact. energy: 0.612 local terms energy: -59.094846 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -5.630 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -218.018671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.018671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.341061 (E_RNA) where: Base-Base interactions energy: -145.296 where: short stacking energy: -60.257 Base-Backbone interact. energy: -1.031 local terms energy: -72.013727 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -197.340794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.340794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.160084 (E_RNA) where: Base-Base interactions energy: -133.652 where: short stacking energy: -51.006 Base-Backbone interact. energy: -0.892 local terms energy: -65.791697 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -202.963387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.963387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.521587 (E_RNA) where: Base-Base interactions energy: -135.713 where: short stacking energy: -54.330 Base-Backbone interact. energy: 0.495 local terms energy: -68.499519 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -9.722 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.558 (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: 144 Temperature: 1.092857 Total energy: -209.588694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.588694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.188587 (E_RNA) where: Base-Base interactions energy: -136.279 where: short stacking energy: -55.246 Base-Backbone interact. energy: -0.424 local terms energy: -74.385358 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -210.009480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.009480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.510700 (E_RNA) where: Base-Base interactions energy: -145.532 where: short stacking energy: -56.729 Base-Backbone interact. energy: -0.367 local terms energy: -64.611618 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -152.132129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.132129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.129798 (E_RNA) where: Base-Base interactions energy: -101.208 where: short stacking energy: -39.399 Base-Backbone interact. energy: -1.622 local terms energy: -53.299117 where: bonds (distance) C4'-P energy: -9.289 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -8.469 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -128.871549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.871549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.027049 (E_RNA) where: Base-Base interactions energy: -81.489 where: short stacking energy: -32.308 Base-Backbone interact. energy: -0.401 local terms energy: -53.866355 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 6.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -126.109747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.109747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.622576 (E_RNA) where: Base-Base interactions energy: -79.893 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.253 local terms energy: -55.104733 where: bonds (distance) C4'-P energy: -7.003 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -10.185 Dist. restrs. and SS energy: 7.513 (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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -218.591097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.591097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.894089 (E_RNA) where: Base-Base interactions energy: -134.517 where: short stacking energy: -50.109 Base-Backbone interact. energy: -1.689 local terms energy: -82.687755 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -224.270055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.270055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.313123 (E_RNA) where: Base-Base interactions energy: -149.407 where: short stacking energy: -56.575 Base-Backbone interact. energy: -0.660 local terms energy: -75.564531 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -16.316 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -194.302455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.302455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.294188 (E_RNA) where: Base-Base interactions energy: -134.698 where: short stacking energy: -58.921 Base-Backbone interact. energy: -0.011 local terms energy: -62.210161 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -11.452 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -194.880585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.880585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.477885 (E_RNA) where: Base-Base interactions energy: -127.902 where: short stacking energy: -42.761 Base-Backbone interact. energy: 0.584 local terms energy: -70.159724 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 2.597 (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: 3 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -195.890837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.890837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.989714 (E_RNA) where: Base-Base interactions energy: -128.921 where: short stacking energy: -49.970 Base-Backbone interact. energy: -0.393 local terms energy: -66.676180 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -152.444490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.444490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.298541 (E_RNA) where: Base-Base interactions energy: -100.696 where: short stacking energy: -34.501 Base-Backbone interact. energy: -0.287 local terms energy: -56.423649 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -2.923 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -156.067757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.067757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.578199 (E_RNA) where: Base-Base interactions energy: -96.098 where: short stacking energy: -36.458 Base-Backbone interact. energy: -0.986 local terms energy: -63.494178 where: bonds (distance) C4'-P energy: -10.087 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 4.510 (S_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: 145 Temperature: 1.350000 Total energy: -155.427087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.427087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.183357 (E_RNA) where: Base-Base interactions energy: -102.081 where: short stacking energy: -46.239 Base-Backbone interact. energy: -0.056 local terms energy: -60.045833 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -9.346 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -216.492680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.492680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.512156 (E_RNA) where: Base-Base interactions energy: -140.912 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.582 local terms energy: -75.257405 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.019 (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: 146 Temperature: 0.964286 Total energy: -217.853872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.853872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.105210 (E_RNA) where: Base-Base interactions energy: -140.818 where: short stacking energy: -58.216 Base-Backbone interact. energy: -0.736 local terms energy: -78.589945 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -211.614272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.614272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.046864 (E_RNA) where: Base-Base interactions energy: -137.083 where: short stacking energy: -57.974 Base-Backbone interact. energy: -0.140 local terms energy: -77.449168 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -194.742822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.742822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.540330 (E_RNA) where: Base-Base interactions energy: -126.874 where: short stacking energy: -47.283 Base-Backbone interact. energy: 0.317 local terms energy: -69.032058 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -207.933643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.933643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.949451 (E_RNA) where: Base-Base interactions energy: -138.559 where: short stacking energy: -55.994 Base-Backbone interact. energy: -0.206 local terms energy: -69.714404 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -164.462443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.462443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.880808 (E_RNA) where: Base-Base interactions energy: -107.701 where: short stacking energy: -34.559 Base-Backbone interact. energy: -0.054 local terms energy: -61.125427 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -148.619068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.619068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.958947 (E_RNA) where: Base-Base interactions energy: -88.659 where: short stacking energy: -41.581 Base-Backbone interact. energy: -0.936 local terms energy: -63.363506 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -13.470 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -145.209843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.209843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.646448 (E_RNA) where: Base-Base interactions energy: -103.559 where: short stacking energy: -44.401 Base-Backbone interact. energy: 0.280 local terms energy: -46.367100 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -5.011 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: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -223.533843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.533843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.753678 (E_RNA) where: Base-Base interactions energy: -146.244 where: short stacking energy: -52.841 Base-Backbone interact. energy: -1.371 local terms energy: -76.139007 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -216.160262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.160262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.271257 (E_RNA) where: Base-Base interactions energy: -146.579 where: short stacking energy: -66.009 Base-Backbone interact. energy: -0.203 local terms energy: -70.782420 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -14.410 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -209.328026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.328026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.769077 (E_RNA) where: Base-Base interactions energy: -133.744 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.423 local terms energy: -76.415689 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -211.339777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.339777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.253013 (E_RNA) where: Base-Base interactions energy: -141.812 where: short stacking energy: -57.964 Base-Backbone interact. energy: -0.425 local terms energy: -70.015868 where: bonds (distance) C4'-P energy: -8.533 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -189.927523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.927523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.064800 (E_RNA) where: Base-Base interactions energy: -127.702 where: short stacking energy: -52.048 Base-Backbone interact. energy: -0.444 local terms energy: -62.316390 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -151.834984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.834984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.799336 (E_RNA) where: Base-Base interactions energy: -98.429 where: short stacking energy: -43.715 Base-Backbone interact. energy: -0.176 local terms energy: -64.129705 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.935 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -157.544484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.544484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.892293 (E_RNA) where: Base-Base interactions energy: -111.467 where: short stacking energy: -35.651 Base-Backbone interact. energy: -0.173 local terms energy: -52.252913 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -3.285 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 6.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -131.701656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.701656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.834450 (E_RNA) where: Base-Base interactions energy: -86.681 where: short stacking energy: -32.428 Base-Backbone interact. energy: -1.159 local terms energy: -51.994217 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -223.384147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.384147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.848074 (E_RNA) where: Base-Base interactions energy: -141.035 where: short stacking energy: -58.410 Base-Backbone interact. energy: -1.070 local terms energy: -81.742528 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -220.767165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.767165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.942203 (E_RNA) where: Base-Base interactions energy: -148.043 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.826 local terms energy: -74.849920 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -208.331230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.331230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.589514 (E_RNA) where: Base-Base interactions energy: -139.848 where: short stacking energy: -52.053 Base-Backbone interact. energy: 2.198 local terms energy: -70.939499 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -16.111 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: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -190.466896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.466896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.443929 (E_RNA) where: Base-Base interactions energy: -122.182 where: short stacking energy: -50.683 Base-Backbone interact. energy: -0.472 local terms energy: -69.632103 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -188.240932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.240932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.605241 (E_RNA) where: Base-Base interactions energy: -126.806 where: short stacking energy: -49.543 Base-Backbone interact. energy: -0.218 local terms energy: -61.581827 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -148.185166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.185166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.969942 (E_RNA) where: Base-Base interactions energy: -110.494 where: short stacking energy: -46.564 Base-Backbone interact. energy: 2.660 local terms energy: -48.592825 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -164.542046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.542046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.547762 (E_RNA) where: Base-Base interactions energy: -107.402 where: short stacking energy: -41.037 Base-Backbone interact. energy: -0.154 local terms energy: -60.991661 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 4.006 (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: 148 Temperature: 1.350000 Total energy: -113.598672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.598672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.885616 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -19.506 Base-Backbone interact. energy: -0.513 local terms energy: -54.290776 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -6.241 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -228.889949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.889949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.033339 (E_RNA) where: Base-Base interactions energy: -150.051 where: short stacking energy: -66.596 Base-Backbone interact. energy: -0.322 local terms energy: -80.221724 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -212.419016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.419016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.773688 (E_RNA) where: Base-Base interactions energy: -138.455 where: short stacking energy: -50.375 Base-Backbone interact. energy: 0.685 local terms energy: -75.002809 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -201.510953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.510953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.932986 (E_RNA) where: Base-Base interactions energy: -135.829 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.713 local terms energy: -65.391716 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -11.811 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -204.107592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.107592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.382658 (E_RNA) where: Base-Base interactions energy: -135.502 where: short stacking energy: -61.461 Base-Backbone interact. energy: -0.519 local terms energy: -68.362394 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -179.097018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.097018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.391800 (E_RNA) where: Base-Base interactions energy: -121.766 where: short stacking energy: -46.625 Base-Backbone interact. energy: -0.310 local terms energy: -58.813223 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -8.818 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -173.535812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.535812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.188824 (E_RNA) where: Base-Base interactions energy: -115.418 where: short stacking energy: -48.087 Base-Backbone interact. energy: -0.064 local terms energy: -60.625819 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -141.829180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.829180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.176588 (E_RNA) where: Base-Base interactions energy: -85.054 where: short stacking energy: -33.821 Base-Backbone interact. energy: -0.618 local terms energy: -63.504983 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -125.615940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.615940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.757629 (E_RNA) where: Base-Base interactions energy: -92.675 where: short stacking energy: -19.084 Base-Backbone interact. energy: -0.285 local terms energy: -36.798338 where: bonds (distance) C4'-P energy: -7.078 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -5.462 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -225.792480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.792480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.334085 (E_RNA) where: Base-Base interactions energy: -146.828 where: short stacking energy: -56.371 Base-Backbone interact. energy: -0.624 local terms energy: -78.881816 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -221.549193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.938625 (E_RNA) where: Base-Base interactions energy: -144.105 where: short stacking energy: -62.192 Base-Backbone interact. energy: -0.363 local terms energy: -78.663222 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -194.350080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.350080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.082632 (E_RNA) where: Base-Base interactions energy: -130.054 where: short stacking energy: -54.890 Base-Backbone interact. energy: -0.250 local terms energy: -64.779111 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.733 (S_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: 150 Temperature: 1.092857 Total energy: -204.290407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.290407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.534653 (E_RNA) where: Base-Base interactions energy: -132.324 where: short stacking energy: -48.971 Base-Backbone interact. energy: -1.319 local terms energy: -70.891522 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -188.723504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.723504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.592229 (E_RNA) where: Base-Base interactions energy: -124.491 where: short stacking energy: -44.827 Base-Backbone interact. energy: -0.030 local terms energy: -68.415769 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -152.408624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.408624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.925514 (E_RNA) where: Base-Base interactions energy: -102.230 where: short stacking energy: -34.983 Base-Backbone interact. energy: -0.491 local terms energy: -51.522794 where: bonds (distance) C4'-P energy: -12.304 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -6.248 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -142.877794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.877794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.725713 (E_RNA) where: Base-Base interactions energy: -96.370 where: short stacking energy: -36.465 Base-Backbone interact. energy: 0.069 local terms energy: -52.424284 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -9.279 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -75.901595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.901595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.823629 (E_RNA) where: Base-Base interactions energy: -32.929 where: short stacking energy: -13.740 Base-Backbone interact. energy: -0.628 local terms energy: -51.267224 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: 2.966 Dist. restrs. and SS energy: 8.922 (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: 151 Temperature: 0.900000 Total energy: -225.902452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.214144 (E_RNA) where: Base-Base interactions energy: -148.145 where: short stacking energy: -53.978 Base-Backbone interact. energy: -0.132 local terms energy: -77.937303 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -17.001 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: 6 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -224.103069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.103069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.167205 (E_RNA) where: Base-Base interactions energy: -146.039 where: short stacking energy: -67.199 Base-Backbone interact. energy: 0.764 local terms energy: -79.341708 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -215.055722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.055722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.158213 (E_RNA) where: Base-Base interactions energy: -140.841 where: short stacking energy: -54.792 Base-Backbone interact. energy: -0.555 local terms energy: -73.762627 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -207.221124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.221124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.620104 (E_RNA) where: Base-Base interactions energy: -141.314 where: short stacking energy: -51.525 Base-Backbone interact. energy: -0.920 local terms energy: -65.386411 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -16.241 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -184.516831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.516831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.386461 (E_RNA) where: Base-Base interactions energy: -111.664 where: short stacking energy: -46.416 Base-Backbone interact. energy: -0.051 local terms energy: -77.519482 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -159.067441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.067441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.597292 (E_RNA) where: Base-Base interactions energy: -108.085 where: short stacking energy: -34.286 Base-Backbone interact. energy: -0.316 local terms energy: -52.764633 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -10.090 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -131.333375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.333375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.488422 (E_RNA) where: Base-Base interactions energy: -89.934 where: short stacking energy: -32.387 Base-Backbone interact. energy: -0.102 local terms energy: -50.452496 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -12.523 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -4.226 Dist. restrs. and SS energy: 9.155 (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: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -84.530733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.530733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.060962 (E_RNA) where: Base-Base interactions energy: -54.777 where: short stacking energy: -26.895 Base-Backbone interact. energy: 1.704 local terms energy: -37.987679 where: bonds (distance) C4'-P energy: -10.029 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -1.761 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -223.633040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.633040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.653034 (E_RNA) where: Base-Base interactions energy: -142.644 where: short stacking energy: -60.404 Base-Backbone interact. energy: 0.682 local terms energy: -82.119916 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -218.103187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.103187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.154970 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -51.168 Base-Backbone interact. energy: -0.474 local terms energy: -76.087002 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -14.436 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: 152 Temperature: 1.028571 Total energy: -210.484387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.484387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.034614 (E_RNA) where: Base-Base interactions energy: -142.403 where: short stacking energy: -57.050 Base-Backbone interact. energy: -0.415 local terms energy: -68.539714 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -195.472032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.472032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.505989 (E_RNA) where: Base-Base interactions energy: -121.570 where: short stacking energy: -45.386 Base-Backbone interact. energy: -0.883 local terms energy: -74.052561 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -11.121 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -179.471048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.471048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.027182 (E_RNA) where: Base-Base interactions energy: -126.240 where: short stacking energy: -41.450 Base-Backbone interact. energy: 0.733 local terms energy: -56.520371 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 2.556 (S_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: 152 Temperature: 1.221429 Total energy: -143.052850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.052850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.257470 (E_RNA) where: Base-Base interactions energy: -106.243 where: short stacking energy: -32.810 Base-Backbone interact. energy: 0.448 local terms energy: -39.931702 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -0.491 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -147.040144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.040144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.940548 (E_RNA) where: Base-Base interactions energy: -99.456 where: short stacking energy: -31.391 Base-Backbone interact. energy: -0.253 local terms energy: -51.231624 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 3.900 (S_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: 152 Temperature: 1.350000 Total energy: -71.611443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.611443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.312310 (E_RNA) where: Base-Base interactions energy: -39.842 where: short stacking energy: -19.706 Base-Backbone interact. energy: 0.639 local terms energy: -43.833488 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 10.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -222.278348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.278348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.794546 (E_RNA) where: Base-Base interactions energy: -140.447 where: short stacking energy: -64.418 Base-Backbone interact. energy: -0.245 local terms energy: -82.311922 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -203.136730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.136730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.169243 (E_RNA) where: Base-Base interactions energy: -128.289 where: short stacking energy: -46.713 Base-Backbone interact. energy: -0.685 local terms energy: -74.194822 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -213.304114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.304114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.249163 (E_RNA) where: Base-Base interactions energy: -138.368 where: short stacking energy: -44.551 Base-Backbone interact. energy: 0.399 local terms energy: -76.280684 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -202.657251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.657251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.725332 (E_RNA) where: Base-Base interactions energy: -138.403 where: short stacking energy: -38.843 Base-Backbone interact. energy: -0.887 local terms energy: -63.435740 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -184.287447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.287447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.630470 (E_RNA) where: Base-Base interactions energy: -121.048 where: short stacking energy: -43.355 Base-Backbone interact. energy: -0.030 local terms energy: -66.107113 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -164.604625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.604625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.106078 (E_RNA) where: Base-Base interactions energy: -107.948 where: short stacking energy: -28.791 Base-Backbone interact. energy: -0.273 local terms energy: -60.168311 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -6.976 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -156.665092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.665092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.569610 (E_RNA) where: Base-Base interactions energy: -104.077 where: short stacking energy: -39.555 Base-Backbone interact. energy: -0.815 local terms energy: -55.907206 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -10.196 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -99.038280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.038280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.067465 (E_RNA) where: Base-Base interactions energy: -64.758 where: short stacking energy: -22.141 Base-Backbone interact. energy: 2.792 local terms energy: -49.101025 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -10.785 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 12.029 (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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -236.407842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.407842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.602760 (E_RNA) where: Base-Base interactions energy: -152.465 where: short stacking energy: -69.667 Base-Backbone interact. energy: -0.115 local terms energy: -84.621094 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -195.403181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.403181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.425931 (E_RNA) where: Base-Base interactions energy: -127.511 where: short stacking energy: -48.594 Base-Backbone interact. energy: -0.960 local terms energy: -67.954865 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -10.503 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: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -213.720704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.720704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.789499 (E_RNA) where: Base-Base interactions energy: -143.788 where: short stacking energy: -55.719 Base-Backbone interact. energy: -0.726 local terms energy: -69.275044 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -194.794335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.794335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.561629 (E_RNA) where: Base-Base interactions energy: -127.702 where: short stacking energy: -46.683 Base-Backbone interact. energy: -1.299 local terms energy: -66.560352 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -10.963 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: 1 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -163.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.918880 (E_RNA) where: Base-Base interactions energy: -108.658 where: short stacking energy: -46.600 Base-Backbone interact. energy: -0.246 local terms energy: -60.498124 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -11.535 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -189.355178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.355178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.936872 (E_RNA) where: Base-Base interactions energy: -126.926 where: short stacking energy: -48.096 Base-Backbone interact. energy: -0.112 local terms energy: -65.142340 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -148.904790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.904790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.243471 (E_RNA) where: Base-Base interactions energy: -101.383 where: short stacking energy: -32.287 Base-Backbone interact. energy: 0.369 local terms energy: -54.131918 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -60.786091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.786091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.054153 (E_RNA) where: Base-Base interactions energy: -33.748 where: short stacking energy: -14.864 Base-Backbone interact. energy: 1.511 local terms energy: -44.878460 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -1.197 Dist. restrs. and SS energy: 16.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -239.604215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.604215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.857352 (E_RNA) where: Base-Base interactions energy: -151.028 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.055 local terms energy: -88.774293 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -20.062 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: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -218.981433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.981433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.092597 (E_RNA) where: Base-Base interactions energy: -148.343 where: short stacking energy: -56.521 Base-Backbone interact. energy: 0.176 local terms energy: -70.925052 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -203.111605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.111605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.702704 (E_RNA) where: Base-Base interactions energy: -137.729 where: short stacking energy: -46.325 Base-Backbone interact. energy: -0.727 local terms energy: -66.450805 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -12.166 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -188.403799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.403799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.568684 (E_RNA) where: Base-Base interactions energy: -127.279 where: short stacking energy: -49.599 Base-Backbone interact. energy: -0.501 local terms energy: -65.259363 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -184.802940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.802940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.805512 (E_RNA) where: Base-Base interactions energy: -124.288 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.346 local terms energy: -60.171326 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -207.250988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.250988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.281152 (E_RNA) where: Base-Base interactions energy: -138.899 where: short stacking energy: -49.281 Base-Backbone interact. energy: 0.081 local terms energy: -71.463719 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 3.030 (S_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: 155 Temperature: 1.285714 Total energy: -159.308013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.308013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.185100 (E_RNA) where: Base-Base interactions energy: -105.202 where: short stacking energy: -36.545 Base-Backbone interact. energy: -0.291 local terms energy: -56.594447 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -68.192688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.192688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.307019 (E_RNA) where: Base-Base interactions energy: -48.417 where: short stacking energy: -6.833 Base-Backbone interact. energy: -0.351 local terms energy: -33.428725 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -10.187 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: 10.064 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.890 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -223.400789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.400789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.887115 (E_RNA) where: Base-Base interactions energy: -143.663 where: short stacking energy: -62.292 Base-Backbone interact. energy: -0.039 local terms energy: -80.184654 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -209.613034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.613034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.888578 (E_RNA) where: Base-Base interactions energy: -138.864 where: short stacking energy: -53.052 Base-Backbone interact. energy: -1.229 local terms energy: -69.795462 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -13.912 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: 2 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -200.453432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.453432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.299249 (E_RNA) where: Base-Base interactions energy: -126.921 where: short stacking energy: -49.799 Base-Backbone interact. energy: -0.247 local terms energy: -74.197690 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -194.478478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.478478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.544137 (E_RNA) where: Base-Base interactions energy: -126.075 where: short stacking energy: -44.808 Base-Backbone interact. energy: -0.856 local terms energy: -69.612815 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -184.830198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.830198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.221373 (E_RNA) where: Base-Base interactions energy: -118.887 where: short stacking energy: -47.405 Base-Backbone interact. energy: 0.233 local terms energy: -70.567600 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -183.606297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.606297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.103454 (E_RNA) where: Base-Base interactions energy: -117.761 where: short stacking energy: -35.971 Base-Backbone interact. energy: -1.096 local terms energy: -65.577967 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -9.568 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -134.245668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.245668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.604199 (E_RNA) where: Base-Base interactions energy: -91.056 where: short stacking energy: -27.891 Base-Backbone interact. energy: -0.567 local terms energy: -44.184171 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -8.494 flat angles C4'-P-C4' energy: -5.303 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -75.866476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.866476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.029971 (E_RNA) where: Base-Base interactions energy: -44.422 where: short stacking energy: -17.411 Base-Backbone interact. energy: -0.725 local terms energy: -47.763724 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 16.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -224.955393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.955393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.167468 (E_RNA) where: Base-Base interactions energy: -150.214 where: short stacking energy: -63.069 Base-Backbone interact. energy: -0.137 local terms energy: -74.816426 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -16.420 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: 2 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -215.378719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.378719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.836795 (E_RNA) where: Base-Base interactions energy: -145.270 where: short stacking energy: -59.176 Base-Backbone interact. energy: -0.358 local terms energy: -70.208968 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -14.677 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: 3 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -214.614392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.614392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.643232 (E_RNA) where: Base-Base interactions energy: -141.126 where: short stacking energy: -54.623 Base-Backbone interact. energy: -1.159 local terms energy: -72.358519 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -189.262856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.262856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.570676 (E_RNA) where: Base-Base interactions energy: -124.363 where: short stacking energy: -53.342 Base-Backbone interact. energy: 0.730 local terms energy: -68.938079 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -158.275463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.275463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.207562 (E_RNA) where: Base-Base interactions energy: -104.605 where: short stacking energy: -36.900 Base-Backbone interact. energy: -0.068 local terms energy: -59.534802 where: bonds (distance) C4'-P energy: -9.351 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 5.932 (S_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: 157 Temperature: 1.221429 Total energy: -171.017664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.017664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.378179 (E_RNA) where: Base-Base interactions energy: -111.914 where: short stacking energy: -42.719 Base-Backbone interact. energy: -0.295 local terms energy: -59.169229 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -173.235711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.235711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.752416 (E_RNA) where: Base-Base interactions energy: -117.050 where: short stacking energy: -49.492 Base-Backbone interact. energy: -0.411 local terms energy: -56.290761 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -6.070 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -77.098033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.098033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.254500 (E_RNA) where: Base-Base interactions energy: -54.001 where: short stacking energy: -12.880 Base-Backbone interact. energy: 0.146 local terms energy: -34.417785 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: 3.491 Dist. restrs. and SS energy: 11.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -218.485764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.485764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.919184 (E_RNA) where: Base-Base interactions energy: -146.665 where: short stacking energy: -59.213 Base-Backbone interact. energy: -0.061 local terms energy: -72.193888 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -224.948732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.948732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.974856 (E_RNA) where: Base-Base interactions energy: -138.229 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.770 local terms energy: -85.975756 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -206.029721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.029721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.342161 (E_RNA) where: Base-Base interactions energy: -130.989 where: short stacking energy: -51.705 Base-Backbone interact. energy: -0.028 local terms energy: -78.324814 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -18.983 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -201.184659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.184659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.457794 (E_RNA) where: Base-Base interactions energy: -135.220 where: short stacking energy: -50.056 Base-Backbone interact. energy: -0.861 local terms energy: -65.376689 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -9.951 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: 5 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -171.584414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.584414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.722847 (E_RNA) where: Base-Base interactions energy: -106.116 where: short stacking energy: -33.755 Base-Backbone interact. energy: -0.702 local terms energy: -66.163652 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -149.905584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.905584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.190951 (E_RNA) where: Base-Base interactions energy: -94.774 where: short stacking energy: -31.638 Base-Backbone interact. energy: -0.033 local terms energy: -60.383422 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -12.035 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 5.285 (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: 4 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -174.720644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.720644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.099541 (E_RNA) where: Base-Base interactions energy: -116.879 where: short stacking energy: -37.350 Base-Backbone interact. energy: -0.534 local terms energy: -57.686040 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -67.413701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.413701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.605379 (E_RNA) where: Base-Base interactions energy: -36.254 where: short stacking energy: -10.707 Base-Backbone interact. energy: -1.155 local terms energy: -47.879501 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: 6.411 Dist. restrs. and SS energy: 17.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -205.092983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.092983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.325092 (E_RNA) where: Base-Base interactions energy: -135.184 where: short stacking energy: -62.329 Base-Backbone interact. energy: -0.288 local terms energy: -70.987143 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -219.761029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.761029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.235524 (E_RNA) where: Base-Base interactions energy: -140.705 where: short stacking energy: -54.044 Base-Backbone interact. energy: -0.016 local terms energy: -82.513812 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -208.596640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.596640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.808306 (E_RNA) where: Base-Base interactions energy: -132.739 where: short stacking energy: -52.654 Base-Backbone interact. energy: 0.240 local terms energy: -76.309654 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -13.893 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: 3 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -198.236868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.236868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.544599 (E_RNA) where: Base-Base interactions energy: -134.727 where: short stacking energy: -46.246 Base-Backbone interact. energy: -1.817 local terms energy: -62.000620 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -201.938964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.938964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.037191 (E_RNA) where: Base-Base interactions energy: -133.942 where: short stacking energy: -50.029 Base-Backbone interact. energy: -0.260 local terms energy: -68.765354 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 0.098 (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: 4 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -183.877955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.877955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.346452 (E_RNA) where: Base-Base interactions energy: -121.767 where: short stacking energy: -40.657 Base-Backbone interact. energy: -0.418 local terms energy: -62.160792 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -140.187490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.187490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.008394 (E_RNA) where: Base-Base interactions energy: -94.151 where: short stacking energy: -38.265 Base-Backbone interact. energy: 0.962 local terms energy: -51.861356 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -116.301778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.301778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.898066 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -23.543 Base-Backbone interact. energy: -0.780 local terms energy: -48.968677 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: 2.863 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -225.705534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.705534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.708439 (E_RNA) where: Base-Base interactions energy: -149.030 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.071 local terms energy: -79.607191 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -19.495 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -202.162363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.162363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.551977 (E_RNA) where: Base-Base interactions energy: -131.792 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.148 local terms energy: -70.612255 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -14.791 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: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -200.470831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.470831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599995 (E_RNA) where: Base-Base interactions energy: -133.000 where: short stacking energy: -46.728 Base-Backbone interact. energy: -0.923 local terms energy: -66.677277 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -10.153 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -213.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.685354 (E_RNA) where: Base-Base interactions energy: -139.462 where: short stacking energy: -57.452 Base-Backbone interact. energy: -0.065 local terms energy: -74.158572 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -204.787423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.787423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.846504 (E_RNA) where: Base-Base interactions energy: -137.536 where: short stacking energy: -53.265 Base-Backbone interact. energy: -0.358 local terms energy: -67.052031 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -8.999 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -166.842506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.842506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.773345 (E_RNA) where: Base-Base interactions energy: -112.480 where: short stacking energy: -35.237 Base-Backbone interact. energy: 2.568 local terms energy: -57.861277 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -5.723 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -84.820701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.820701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.706213 (E_RNA) where: Base-Base interactions energy: -61.758 where: short stacking energy: -7.741 Base-Backbone interact. energy: -1.052 local terms energy: -30.896366 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: 6.115 Dist. restrs. and SS energy: 8.886 (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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -139.266952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.266952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.341066 (E_RNA) where: Base-Base interactions energy: -91.117 where: short stacking energy: -40.077 Base-Backbone interact. energy: 1.384 local terms energy: -52.607809 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -10.294 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -9.308 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: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -231.669257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.669257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.154265 (E_RNA) where: Base-Base interactions energy: -143.172 where: short stacking energy: -63.404 Base-Backbone interact. energy: -0.182 local terms energy: -92.800164 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -211.420257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.420257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.622546 (E_RNA) where: Base-Base interactions energy: -143.593 where: short stacking energy: -56.739 Base-Backbone interact. energy: -0.274 local terms energy: -67.759279 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -192.082631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.291784 (E_RNA) where: Base-Base interactions energy: -123.576 where: short stacking energy: -41.407 Base-Backbone interact. energy: -0.432 local terms energy: -68.283402 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -207.547694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.547694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.846230 (E_RNA) where: Base-Base interactions energy: -140.373 where: short stacking energy: -56.962 Base-Backbone interact. energy: -0.081 local terms energy: -67.392657 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -180.861197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.861197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.787707 (E_RNA) where: Base-Base interactions energy: -121.159 where: short stacking energy: -41.396 Base-Backbone interact. energy: -0.599 local terms energy: -60.029766 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -165.013902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.013902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.856246 (E_RNA) where: Base-Base interactions energy: -112.500 where: short stacking energy: -38.827 Base-Backbone interact. energy: 0.313 local terms energy: -53.669380 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -11.299 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -67.799281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.799281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.992030 (E_RNA) where: Base-Base interactions energy: -30.615 where: short stacking energy: -8.141 Base-Backbone interact. energy: 3.794 local terms energy: -50.753519 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: 2.706 Dist. restrs. and SS energy: 9.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -152.946312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.946312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.822843 (E_RNA) where: Base-Base interactions energy: -107.293 where: short stacking energy: -47.741 Base-Backbone interact. energy: -0.531 local terms energy: -54.656032 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -6.440 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -224.357163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.357163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.427165 (E_RNA) where: Base-Base interactions energy: -145.228 where: short stacking energy: -57.497 Base-Backbone interact. energy: -0.415 local terms energy: -78.784416 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -221.433976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.433976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.905167 (E_RNA) where: Base-Base interactions energy: -148.326 where: short stacking energy: -56.838 Base-Backbone interact. energy: 1.014 local terms energy: -77.592976 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 3.471 (S_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: -201.262473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.262473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.213178 (E_RNA) where: Base-Base interactions energy: -133.312 where: short stacking energy: -51.609 Base-Backbone interact. energy: -0.116 local terms energy: -68.784261 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -198.731215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.731215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.944078 (E_RNA) where: Base-Base interactions energy: -127.951 where: short stacking energy: -45.927 Base-Backbone interact. energy: -0.877 local terms energy: -70.115940 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -17.816 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: 4 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -188.568931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.568931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.754432 (E_RNA) where: Base-Base interactions energy: -124.977 where: short stacking energy: -48.561 Base-Backbone interact. energy: -0.408 local terms energy: -64.369645 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -192.638212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.638212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.102747 (E_RNA) where: Base-Base interactions energy: -125.946 where: short stacking energy: -49.370 Base-Backbone interact. energy: 0.323 local terms energy: -67.479864 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -135.971527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.971527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.407528 (E_RNA) where: Base-Base interactions energy: -85.897 where: short stacking energy: -27.589 Base-Backbone interact. energy: -0.377 local terms energy: -52.133180 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -0.319 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -80.697739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.697739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.931659 (E_RNA) where: Base-Base interactions energy: -43.645 where: short stacking energy: -13.319 Base-Backbone interact. energy: 1.162 local terms energy: -46.836348 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -10.610 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: 6.312 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -226.565656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.565656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.746429 (E_RNA) where: Base-Base interactions energy: -149.136 where: short stacking energy: -64.739 Base-Backbone interact. energy: -0.424 local terms energy: -77.186901 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -217.371330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.371330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.260520 (E_RNA) where: Base-Base interactions energy: -139.045 where: short stacking energy: -63.036 Base-Backbone interact. energy: 0.420 local terms energy: -79.635104 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -18.378 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -209.998435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.998435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.312001 (E_RNA) where: Base-Base interactions energy: -135.304 where: short stacking energy: -62.259 Base-Backbone interact. energy: -0.786 local terms energy: -78.221877 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -196.339470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.339470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.719093 (E_RNA) where: Base-Base interactions energy: -133.804 where: short stacking energy: -53.926 Base-Backbone interact. energy: -0.055 local terms energy: -62.859566 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -188.042325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.042325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.176542 (E_RNA) where: Base-Base interactions energy: -122.868 where: short stacking energy: -46.448 Base-Backbone interact. energy: -0.654 local terms energy: -64.654360 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -202.692258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.692258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.075429 (E_RNA) where: Base-Base interactions energy: -127.385 where: short stacking energy: -48.419 Base-Backbone interact. energy: -0.415 local terms energy: -76.570044 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -12.984 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -138.153164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.153164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.343000 (E_RNA) where: Base-Base interactions energy: -108.345 where: short stacking energy: -34.863 Base-Backbone interact. energy: -0.245 local terms energy: -33.753113 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -6.807 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 4.190 (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: 163 Temperature: 1.350000 Total energy: -77.103981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.103981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.958223 (E_RNA) where: Base-Base interactions energy: -43.508 where: short stacking energy: -10.930 Base-Backbone interact. energy: -0.734 local terms energy: -40.716474 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -0.935 tors. eta vs tors. theta energy: 1.137 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -228.055608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.055608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.151914 (E_RNA) where: Base-Base interactions energy: -147.163 where: short stacking energy: -62.342 Base-Backbone interact. energy: -0.183 local terms energy: -81.380817 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -221.413617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.413617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.156157 (E_RNA) where: Base-Base interactions energy: -149.327 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.229 local terms energy: -72.599737 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -202.856252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.856252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.494982 (E_RNA) where: Base-Base interactions energy: -140.260 where: short stacking energy: -58.004 Base-Backbone interact. energy: 0.918 local terms energy: -64.152221 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -11.181 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -198.367428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.367428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.298937 (E_RNA) where: Base-Base interactions energy: -126.472 where: short stacking energy: -47.300 Base-Backbone interact. energy: -0.099 local terms energy: -74.727793 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -196.045363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.045363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.247351 (E_RNA) where: Base-Base interactions energy: -137.192 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.449 local terms energy: -58.802382 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -5.985 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -184.431297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.431297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.108313 (E_RNA) where: Base-Base interactions energy: -123.216 where: short stacking energy: -45.176 Base-Backbone interact. energy: -0.130 local terms energy: -61.763163 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -12.398 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -153.454495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.454495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.726193 (E_RNA) where: Base-Base interactions energy: -99.093 where: short stacking energy: -39.631 Base-Backbone interact. energy: -0.209 local terms energy: -56.423487 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 2.272 (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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -70.534011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.534011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.667163 (E_RNA) where: Base-Base interactions energy: -45.768 where: short stacking energy: -1.689 Base-Backbone interact. energy: 1.702 local terms energy: -38.845920 where: bonds (distance) C4'-P energy: -8.394 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: 1.043 Dist. restrs. and SS energy: 11.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -227.038417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.038417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.465144 (E_RNA) where: Base-Base interactions energy: -145.435 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.459 local terms energy: -81.571599 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -218.065772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.065772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.328665 (E_RNA) where: Base-Base interactions energy: -138.601 where: short stacking energy: -58.740 Base-Backbone interact. energy: -0.724 local terms energy: -79.003270 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -214.760287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.760287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.785737 (E_RNA) where: Base-Base interactions energy: -143.937 where: short stacking energy: -61.930 Base-Backbone interact. energy: -0.622 local terms energy: -70.226726 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -206.303864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.303864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.483096 (E_RNA) where: Base-Base interactions energy: -136.836 where: short stacking energy: -49.892 Base-Backbone interact. energy: -0.271 local terms energy: -69.376043 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -206.388815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.388815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.703469 (E_RNA) where: Base-Base interactions energy: -132.545 where: short stacking energy: -55.396 Base-Backbone interact. energy: -0.028 local terms energy: -78.130389 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -145.981702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.981702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.587444 (E_RNA) where: Base-Base interactions energy: -92.081 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.357 local terms energy: -57.149945 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 3.606 (S_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: 165 Temperature: 1.285714 Total energy: -162.936093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.936093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.484335 (E_RNA) where: Base-Base interactions energy: -103.048 where: short stacking energy: -31.626 Base-Backbone interact. energy: -0.713 local terms energy: -61.722844 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 2.548 (S_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: 165 Temperature: 1.350000 Total energy: -64.422792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.422792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.896415 (E_RNA) where: Base-Base interactions energy: -31.485 where: short stacking energy: -4.121 Base-Backbone interact. energy: -1.230 local terms energy: -44.878136 where: bonds (distance) C4'-P energy: -8.939 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -10.088 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -0.379 Dist. restrs. and SS energy: 12.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -219.290129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.290129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.440858 (E_RNA) where: Base-Base interactions energy: -143.678 where: short stacking energy: -54.197 Base-Backbone interact. energy: -0.419 local terms energy: -75.343283 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -228.346816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.346816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.628486 (E_RNA) where: Base-Base interactions energy: -143.922 where: short stacking energy: -69.566 Base-Backbone interact. energy: -0.296 local terms energy: -84.410642 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -208.631119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.631119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.274522 (E_RNA) where: Base-Base interactions energy: -132.076 where: short stacking energy: -55.136 Base-Backbone interact. energy: 1.990 local terms energy: -79.188425 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -205.914820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.914820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.480873 (E_RNA) where: Base-Base interactions energy: -131.294 where: short stacking energy: -58.146 Base-Backbone interact. energy: -0.666 local terms energy: -74.520262 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -196.762170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.762170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.523613 (E_RNA) where: Base-Base interactions energy: -128.163 where: short stacking energy: -62.998 Base-Backbone interact. energy: 0.414 local terms energy: -73.775433 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -141.025449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.025449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.307183 (E_RNA) where: Base-Base interactions energy: -84.199 where: short stacking energy: -31.889 Base-Backbone interact. energy: -0.096 local terms energy: -64.136991 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -175.637998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.637998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.898302 (E_RNA) where: Base-Base interactions energy: -117.686 where: short stacking energy: -47.972 Base-Backbone interact. energy: -1.350 local terms energy: -58.862015 where: bonds (distance) C4'-P energy: -7.473 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -82.646488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.646488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.249616 (E_RNA) where: Base-Base interactions energy: -41.016 where: short stacking energy: -15.102 Base-Backbone interact. energy: -0.455 local terms energy: -54.837245 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: 1.372 Dist. restrs. and SS energy: 13.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -213.034936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.034936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.405256 (E_RNA) where: Base-Base interactions energy: -141.009 where: short stacking energy: -55.256 Base-Backbone interact. energy: -0.694 local terms energy: -71.702203 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -206.130756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.130756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.430981 (E_RNA) where: Base-Base interactions energy: -137.529 where: short stacking energy: -51.474 Base-Backbone interact. energy: -0.333 local terms energy: -68.994076 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.300 (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: 6 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -219.930219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.930219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.723394 (E_RNA) where: Base-Base interactions energy: -146.647 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.403 local terms energy: -73.673673 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -217.178913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.178913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.451962 (E_RNA) where: Base-Base interactions energy: -139.466 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.246 local terms energy: -79.740317 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 2.273 (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: 167 Temperature: 1.157143 Total energy: -194.577744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.577744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.607156 (E_RNA) where: Base-Base interactions energy: -123.239 where: short stacking energy: -54.707 Base-Backbone interact. energy: -0.650 local terms energy: -71.718040 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -173.759076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.759076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.212462 (E_RNA) where: Base-Base interactions energy: -116.900 where: short stacking energy: -43.927 Base-Backbone interact. energy: -1.157 local terms energy: -60.154800 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -11.501 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -156.012723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.012723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.537345 (E_RNA) where: Base-Base interactions energy: -101.766 where: short stacking energy: -44.561 Base-Backbone interact. energy: -0.156 local terms energy: -57.614778 where: bonds (distance) C4'-P energy: -6.821 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -79.274946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.274946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.955857 (E_RNA) where: Base-Base interactions energy: -55.802 where: short stacking energy: -16.473 Base-Backbone interact. energy: -0.558 local terms energy: -40.595496 where: bonds (distance) C4'-P energy: -7.168 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -11.681 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -0.090 Dist. restrs. and SS energy: 17.681 (S_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: 168 Temperature: 0.900000 Total energy: -231.596682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.596682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.389103 (E_RNA) where: Base-Base interactions energy: -149.329 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.208 local terms energy: -82.852762 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -18.048 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -207.113099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.113099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.337176 (E_RNA) where: Base-Base interactions energy: -139.430 where: short stacking energy: -54.824 Base-Backbone interact. energy: -0.738 local terms energy: -67.875081 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -222.768372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.768372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.077402 (E_RNA) where: Base-Base interactions energy: -148.931 where: short stacking energy: -65.539 Base-Backbone interact. energy: 0.254 local terms energy: -74.400750 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -200.572192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.572192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.764098 (E_RNA) where: Base-Base interactions energy: -131.741 where: short stacking energy: -51.935 Base-Backbone interact. energy: -0.166 local terms energy: -71.856880 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -16.264 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -198.541679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.541679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.164408 (E_RNA) where: Base-Base interactions energy: -129.528 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.644 local terms energy: -69.533346 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -173.253434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.253434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.819487 (E_RNA) where: Base-Base interactions energy: -116.121 where: short stacking energy: -43.825 Base-Backbone interact. energy: 0.620 local terms energy: -58.317904 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -158.355840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.355840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.408295 (E_RNA) where: Base-Base interactions energy: -108.724 where: short stacking energy: -33.803 Base-Backbone interact. energy: -0.314 local terms energy: -53.370613 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -65.865312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.865312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.235369 (E_RNA) where: Base-Base interactions energy: -46.953 where: short stacking energy: -15.781 Base-Backbone interact. energy: -0.439 local terms energy: -38.843699 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -2.022 flat angles P-C4'-P energy: -9.617 tors. eta vs tors. theta energy: 3.714 Dist. restrs. and SS energy: 20.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -232.705699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.705699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.752492 (E_RNA) where: Base-Base interactions energy: -155.446 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.180 local terms energy: -77.126720 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -215.870632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.870632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.448836 (E_RNA) where: Base-Base interactions energy: -142.699 where: short stacking energy: -60.994 Base-Backbone interact. energy: -0.376 local terms energy: -73.373444 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -17.625 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -205.501666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.501666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.913253 (E_RNA) where: Base-Base interactions energy: -137.685 where: short stacking energy: -54.525 Base-Backbone interact. energy: 0.408 local terms energy: -70.172232 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -185.866970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.866970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.836876 (E_RNA) where: Base-Base interactions energy: -118.044 where: short stacking energy: -45.047 Base-Backbone interact. energy: 0.017 local terms energy: -68.809721 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -178.478308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.478308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.143384 (E_RNA) where: Base-Base interactions energy: -119.037 where: short stacking energy: -45.524 Base-Backbone interact. energy: -0.029 local terms energy: -64.143926 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -173.663003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.663003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.634985 (E_RNA) where: Base-Base interactions energy: -115.343 where: short stacking energy: -45.613 Base-Backbone interact. energy: -0.825 local terms energy: -61.466890 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -7.174 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -157.843297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.843297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.501666 (E_RNA) where: Base-Base interactions energy: -104.158 where: short stacking energy: -43.724 Base-Backbone interact. energy: -1.658 local terms energy: -55.685936 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -9.943 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -65.981066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.981066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.233251 (E_RNA) where: Base-Base interactions energy: -44.314 where: short stacking energy: -10.526 Base-Backbone interact. energy: 0.100 local terms energy: -34.135608 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -5.167 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 6.602 Dist. restrs. and SS energy: 11.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -239.488450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.488450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.498579 (E_RNA) where: Base-Base interactions energy: -157.725 where: short stacking energy: -68.439 Base-Backbone interact. energy: -0.787 local terms energy: -80.986565 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -212.609074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.609074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.014207 (E_RNA) where: Base-Base interactions energy: -139.047 where: short stacking energy: -55.928 Base-Backbone interact. energy: -0.205 local terms energy: -74.387530 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -211.871507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.871507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.175169 (E_RNA) where: Base-Base interactions energy: -140.454 where: short stacking energy: -55.465 Base-Backbone interact. energy: -0.572 local terms energy: -71.149833 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -15.244 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: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -196.016388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.016388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.402473 (E_RNA) where: Base-Base interactions energy: -133.810 where: short stacking energy: -47.697 Base-Backbone interact. energy: -0.534 local terms energy: -62.058035 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -9.750 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -11.158 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -176.991824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.991824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.671681 (E_RNA) where: Base-Base interactions energy: -115.914 where: short stacking energy: -39.439 Base-Backbone interact. energy: 0.497 local terms energy: -65.892533 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -164.634575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.634575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.513159 (E_RNA) where: Base-Base interactions energy: -115.111 where: short stacking energy: -43.442 Base-Backbone interact. energy: -0.251 local terms energy: -55.225541 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -152.929046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.929046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.873999 (E_RNA) where: Base-Base interactions energy: -94.493 where: short stacking energy: -27.449 Base-Backbone interact. energy: -1.184 local terms energy: -60.197247 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -55.197243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.197243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.066631 (E_RNA) where: Base-Base interactions energy: -26.743 where: short stacking energy: -11.894 Base-Backbone interact. energy: -0.993 local terms energy: -48.330416 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: 20.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -234.930047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.930047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.095213 (E_RNA) where: Base-Base interactions energy: -154.161 where: short stacking energy: -67.058 Base-Backbone interact. energy: -0.851 local terms energy: -81.018931 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -224.126023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.126023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.527315 (E_RNA) where: Base-Base interactions energy: -144.383 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.482 local terms energy: -79.851685 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -204.686989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.686989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.975251 (E_RNA) where: Base-Base interactions energy: -137.267 where: short stacking energy: -53.180 Base-Backbone interact. energy: -0.913 local terms energy: -66.795402 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -15.103 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: 4 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -198.458274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.458274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.692841 (E_RNA) where: Base-Base interactions energy: -134.096 where: short stacking energy: -47.342 Base-Backbone interact. energy: -0.534 local terms energy: -65.062319 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -165.028526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.028526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.728123 (E_RNA) where: Base-Base interactions energy: -103.010 where: short stacking energy: -38.498 Base-Backbone interact. energy: 0.912 local terms energy: -65.630858 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 2.700 (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: 3 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -153.531434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.531434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.909906 (E_RNA) where: Base-Base interactions energy: -100.750 where: short stacking energy: -38.507 Base-Backbone interact. energy: -1.161 local terms energy: -56.999278 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -149.472296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.472296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.561053 (E_RNA) where: Base-Base interactions energy: -98.150 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.151 local terms energy: -57.336007 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -51.059963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.059963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.659234 (E_RNA) where: Base-Base interactions energy: -17.292 where: short stacking energy: -5.890 Base-Backbone interact. energy: -0.996 local terms energy: -44.977287 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: 5.183 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -215.067586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.067586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.393358 (E_RNA) where: Base-Base interactions energy: -141.704 where: short stacking energy: -59.979 Base-Backbone interact. energy: -0.369 local terms energy: -73.360426 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -222.860768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.860768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.416917 (E_RNA) where: Base-Base interactions energy: -149.402 where: short stacking energy: -68.238 Base-Backbone interact. energy: 0.316 local terms energy: -74.925021 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -209.873495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.873495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.173156 (E_RNA) where: Base-Base interactions energy: -138.021 where: short stacking energy: -53.650 Base-Backbone interact. energy: -0.788 local terms energy: -71.363960 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -186.965701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.965701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.506069 (E_RNA) where: Base-Base interactions energy: -125.877 where: short stacking energy: -49.181 Base-Backbone interact. energy: -0.163 local terms energy: -62.466815 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -159.681814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.681814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.638129 (E_RNA) where: Base-Base interactions energy: -114.334 where: short stacking energy: -51.026 Base-Backbone interact. energy: -1.407 local terms energy: -48.897070 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -191.592086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.592086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.103277 (E_RNA) where: Base-Base interactions energy: -118.701 where: short stacking energy: -51.915 Base-Backbone interact. energy: -0.008 local terms energy: -77.394575 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -15.118 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: 1 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -158.893546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.893546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.709215 (E_RNA) where: Base-Base interactions energy: -109.430 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.343 local terms energy: -55.085036 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -10.118 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -67.862352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.862352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.999109 (E_RNA) where: Base-Base interactions energy: -34.438 where: short stacking energy: -14.540 Base-Backbone interact. energy: -0.256 local terms energy: -47.856673 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -12.413 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -1.165 Dist. restrs. and SS energy: 14.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -222.741551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.741551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.230859 (E_RNA) where: Base-Base interactions energy: -149.113 where: short stacking energy: -59.991 Base-Backbone interact. energy: -0.398 local terms energy: -73.720478 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -214.497609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.497609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.552674 (E_RNA) where: Base-Base interactions energy: -141.425 where: short stacking energy: -51.993 Base-Backbone interact. energy: -0.333 local terms energy: -74.072655 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -206.365888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.365888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.932692 (E_RNA) where: Base-Base interactions energy: -140.147 where: short stacking energy: -54.682 Base-Backbone interact. energy: -0.078 local terms energy: -66.758244 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.032 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -195.541881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.541881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.394857 (E_RNA) where: Base-Base interactions energy: -134.418 where: short stacking energy: -44.261 Base-Backbone interact. energy: -0.315 local terms energy: -61.661975 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -169.820622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.820622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.166908 (E_RNA) where: Base-Base interactions energy: -112.002 where: short stacking energy: -43.853 Base-Backbone interact. energy: -1.268 local terms energy: -62.162362 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -168.837884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.837884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.129806 (E_RNA) where: Base-Base interactions energy: -106.713 where: short stacking energy: -43.729 Base-Backbone interact. energy: 0.348 local terms energy: -68.764588 where: bonds (distance) C4'-P energy: -9.227 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -149.872965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.872965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.069688 (E_RNA) where: Base-Base interactions energy: -106.097 where: short stacking energy: -30.199 Base-Backbone interact. energy: -0.297 local terms energy: -45.675732 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: 0.600 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -70.981773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.981773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.996733 (E_RNA) where: Base-Base interactions energy: -30.344 where: short stacking energy: -13.834 Base-Backbone interact. energy: -0.262 local terms energy: -51.390797 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 11.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -221.667935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.667935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.830237 (E_RNA) where: Base-Base interactions energy: -141.692 where: short stacking energy: -59.786 Base-Backbone interact. energy: -0.482 local terms energy: -79.656235 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -15.154 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: 5 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -223.827446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.827446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.914871 (E_RNA) where: Base-Base interactions energy: -138.599 where: short stacking energy: -53.981 Base-Backbone interact. energy: -0.535 local terms energy: -85.229999 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -209.648732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.648732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.266376 (E_RNA) where: Base-Base interactions energy: -136.232 where: short stacking energy: -53.596 Base-Backbone interact. energy: 0.292 local terms energy: -74.326362 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -196.077968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.077968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.456149 (E_RNA) where: Base-Base interactions energy: -126.007 where: short stacking energy: -49.978 Base-Backbone interact. energy: -0.081 local terms energy: -73.811535 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -177.241016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.241016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.303912 (E_RNA) where: Base-Base interactions energy: -116.807 where: short stacking energy: -41.466 Base-Backbone interact. energy: -2.009 local terms energy: -61.488251 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -9.561 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -12.515 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -157.052569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.052569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.799392 (E_RNA) where: Base-Base interactions energy: -106.824 where: short stacking energy: -47.549 Base-Backbone interact. energy: -0.015 local terms energy: -55.807048 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -2.333 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -143.632183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.632183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.770777 (E_RNA) where: Base-Base interactions energy: -85.131 where: short stacking energy: -23.968 Base-Backbone interact. energy: 0.770 local terms energy: -64.626156 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -84.985780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.985780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.147813 (E_RNA) where: Base-Base interactions energy: -41.755 where: short stacking energy: -8.410 Base-Backbone interact. energy: 0.150 local terms energy: -51.542570 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -222.717235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.717235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.315673 (E_RNA) where: Base-Base interactions energy: -149.307 where: short stacking energy: -64.231 Base-Backbone interact. energy: -0.699 local terms energy: -73.309640 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -15.976 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: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -210.835770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.835770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.779957 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -56.766 Base-Backbone interact. energy: -0.212 local terms energy: -78.799735 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -220.631600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.631600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.695107 (E_RNA) where: Base-Base interactions energy: -138.502 where: short stacking energy: -53.210 Base-Backbone interact. energy: -0.329 local terms energy: -83.135517 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -184.520718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.520718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.783534 (E_RNA) where: Base-Base interactions energy: -134.940 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.534 local terms energy: -50.354623 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 1.263 (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: 3 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -185.897214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.897214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.091089 (E_RNA) where: Base-Base interactions energy: -115.443 where: short stacking energy: -45.184 Base-Backbone interact. energy: -1.120 local terms energy: -69.528007 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -10.475 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -156.545082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.545082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.759400 (E_RNA) where: Base-Base interactions energy: -106.451 where: short stacking energy: -36.900 Base-Backbone interact. energy: -0.307 local terms energy: -57.878829 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -0.999 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -180.520349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.520349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.679211 (E_RNA) where: Base-Base interactions energy: -126.140 where: short stacking energy: -57.456 Base-Backbone interact. energy: -0.196 local terms energy: -58.343364 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -5.689 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -91.191241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.191241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.899117 (E_RNA) where: Base-Base interactions energy: -45.240 where: short stacking energy: -14.676 Base-Backbone interact. energy: -0.116 local terms energy: -54.543016 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -216.817364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.817364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.965887 (E_RNA) where: Base-Base interactions energy: -145.560 where: short stacking energy: -54.184 Base-Backbone interact. energy: -0.147 local terms energy: -72.480354 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -15.121 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -221.827007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.827007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.569515 (E_RNA) where: Base-Base interactions energy: -149.751 where: short stacking energy: -66.065 Base-Backbone interact. energy: -0.227 local terms energy: -72.591640 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -205.740128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.740128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.863196 (E_RNA) where: Base-Base interactions energy: -131.925 where: short stacking energy: -50.445 Base-Backbone interact. energy: -0.339 local terms energy: -73.599273 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -180.660062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.660062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.556449 (E_RNA) where: Base-Base interactions energy: -118.526 where: short stacking energy: -50.831 Base-Backbone interact. energy: 0.397 local terms energy: -65.089946 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -11.588 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -171.177057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.177057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.615706 (E_RNA) where: Base-Base interactions energy: -113.021 where: short stacking energy: -44.023 Base-Backbone interact. energy: -1.280 local terms energy: -58.315362 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -9.344 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -164.372726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.372726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.939692 (E_RNA) where: Base-Base interactions energy: -107.142 where: short stacking energy: -43.761 Base-Backbone interact. energy: -0.275 local terms energy: -61.547313 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -177.912373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.912373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.521195 (E_RNA) where: Base-Base interactions energy: -113.150 where: short stacking energy: -40.579 Base-Backbone interact. energy: -0.061 local terms energy: -68.351450 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -12.438 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -104.783892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.783892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.736094 (E_RNA) where: Base-Base interactions energy: -64.639 where: short stacking energy: -19.581 Base-Backbone interact. energy: -0.236 local terms energy: -45.400010 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -8.817 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -228.254686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.254686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.370756 (E_RNA) where: Base-Base interactions energy: -150.625 where: short stacking energy: -63.824 Base-Backbone interact. energy: -0.309 local terms energy: -78.426129 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -206.447333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.447333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.652666 (E_RNA) where: Base-Base interactions energy: -134.533 where: short stacking energy: -53.293 Base-Backbone interact. energy: 0.342 local terms energy: -73.461399 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -211.301915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.301915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.470915 (E_RNA) where: Base-Base interactions energy: -136.447 where: short stacking energy: -56.429 Base-Backbone interact. energy: 0.387 local terms energy: -75.411400 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -13.267 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: 4 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -180.622194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.622194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.571207 (E_RNA) where: Base-Base interactions energy: -118.708 where: short stacking energy: -37.823 Base-Backbone interact. energy: -0.306 local terms energy: -63.556841 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -184.006215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.006215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.822936 (E_RNA) where: Base-Base interactions energy: -115.784 where: short stacking energy: -34.836 Base-Backbone interact. energy: -1.512 local terms energy: -69.526217 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -168.780861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.780861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.369336 (E_RNA) where: Base-Base interactions energy: -108.041 where: short stacking energy: -43.738 Base-Backbone interact. energy: -0.066 local terms energy: -66.094571 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -10.945 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -157.482272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.482272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.542427 (E_RNA) where: Base-Base interactions energy: -104.233 where: short stacking energy: -33.811 Base-Backbone interact. energy: 0.411 local terms energy: -59.720122 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -5.931 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 6.060 (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: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -131.612578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.612578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.939521 (E_RNA) where: Base-Base interactions energy: -89.557 where: short stacking energy: -36.216 Base-Backbone interact. energy: -0.006 local terms energy: -49.376175 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: 1.229 tors. eta vs tors. theta energy: -5.000 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: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -217.702223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.702223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.357248 (E_RNA) where: Base-Base interactions energy: -146.753 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.619 local terms energy: -74.284788 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -224.251366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.251366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.517103 (E_RNA) where: Base-Base interactions energy: -152.841 where: short stacking energy: -64.596 Base-Backbone interact. energy: -0.133 local terms energy: -71.543198 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -203.771013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.771013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.817501 (E_RNA) where: Base-Base interactions energy: -134.669 where: short stacking energy: -51.153 Base-Backbone interact. energy: -1.054 local terms energy: -69.951129 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -183.650907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.650907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.633762 (E_RNA) where: Base-Base interactions energy: -113.263 where: short stacking energy: -47.199 Base-Backbone interact. energy: -0.526 local terms energy: -70.844280 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.983 (S_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: 178 Temperature: 1.157143 Total energy: -187.832400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.832400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.413072 (E_RNA) where: Base-Base interactions energy: -124.249 where: short stacking energy: -55.457 Base-Backbone interact. energy: -0.100 local terms energy: -69.135625 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -180.397267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.397267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.946497 (E_RNA) where: Base-Base interactions energy: -123.094 where: short stacking energy: -45.909 Base-Backbone interact. energy: -1.013 local terms energy: -57.839475 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -12.207 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: 1.549 (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: 1 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -169.101980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.101980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.893159 (E_RNA) where: Base-Base interactions energy: -111.810 where: short stacking energy: -37.553 Base-Backbone interact. energy: -0.341 local terms energy: -60.742346 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -103.364790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.364790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.915531 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -24.513 Base-Backbone interact. energy: -0.228 local terms energy: -47.027579 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -8.507 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: 0.469 Dist. restrs. and SS energy: 10.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -227.812255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.812255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.422271 (E_RNA) where: Base-Base interactions energy: -155.619 where: short stacking energy: -67.952 Base-Backbone interact. energy: 0.314 local terms energy: -74.605389 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -196.599340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.556553 (E_RNA) where: Base-Base interactions energy: -121.807 where: short stacking energy: -53.929 Base-Backbone interact. energy: -0.240 local terms energy: -76.837514 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -12.088 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -209.420078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.420078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590663 (E_RNA) where: Base-Base interactions energy: -138.627 where: short stacking energy: -59.815 Base-Backbone interact. energy: -0.090 local terms energy: -71.333061 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -196.962761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.962761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.387378 (E_RNA) where: Base-Base interactions energy: -129.832 where: short stacking energy: -50.950 Base-Backbone interact. energy: -0.508 local terms energy: -67.047798 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -14.963 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -190.889702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.889702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.427347 (E_RNA) where: Base-Base interactions energy: -126.594 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.083 local terms energy: -73.341529 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -8.964 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -160.857133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.857133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.255407 (E_RNA) where: Base-Base interactions energy: -111.760 where: short stacking energy: -38.472 Base-Backbone interact. energy: -0.474 local terms energy: -54.068363 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -7.962 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -172.557975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.557975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.262993 (E_RNA) where: Base-Base interactions energy: -110.075 where: short stacking energy: -42.891 Base-Backbone interact. energy: 2.207 local terms energy: -66.395102 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 1.705 (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: 179 Temperature: 1.350000 Total energy: -93.437336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.437336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.939003 (E_RNA) where: Base-Base interactions energy: -63.224 where: short stacking energy: -15.689 Base-Backbone interact. energy: -0.268 local terms energy: -35.446761 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -10.940 flat angles C4'-P-C4' energy: -8.123 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: 6.862 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: 180 Temperature: 0.900000 Total energy: -228.920783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.920783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.078034 (E_RNA) where: Base-Base interactions energy: -145.951 where: short stacking energy: -64.122 Base-Backbone interact. energy: -0.527 local terms energy: -82.705238 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -207.476518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.476518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.802556 (E_RNA) where: Base-Base interactions energy: -137.404 where: short stacking energy: -58.631 Base-Backbone interact. energy: -0.403 local terms energy: -73.096928 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -209.101021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.101021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.454895 (E_RNA) where: Base-Base interactions energy: -135.688 where: short stacking energy: -55.252 Base-Backbone interact. energy: -0.630 local terms energy: -73.137669 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -208.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.510995 (E_RNA) where: Base-Base interactions energy: -134.027 where: short stacking energy: -56.253 Base-Backbone interact. energy: -0.012 local terms energy: -75.471718 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -13.683 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -183.670975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.670975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.799339 (E_RNA) where: Base-Base interactions energy: -115.704 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.330 local terms energy: -73.268943 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -170.745690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.745690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.553981 (E_RNA) where: Base-Base interactions energy: -103.804 where: short stacking energy: -38.263 Base-Backbone interact. energy: -0.431 local terms energy: -72.678701 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 5.808 (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: 8 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -86.113274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.113274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.351018 (E_RNA) where: Base-Base interactions energy: -53.431 where: short stacking energy: -14.976 Base-Backbone interact. energy: -0.907 local terms energy: -45.012793 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: 6.908 Dist. restrs. and SS energy: 13.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -147.314921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.314921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.431929 (E_RNA) where: Base-Base interactions energy: -95.551 where: short stacking energy: -28.484 Base-Backbone interact. energy: 0.337 local terms energy: -57.562622 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -210.319272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.319272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.504753 (E_RNA) where: Base-Base interactions energy: -136.708 where: short stacking energy: -58.397 Base-Backbone interact. energy: 1.823 local terms energy: -76.620142 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -199.413257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.413257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.885047 (E_RNA) where: Base-Base interactions energy: -129.187 where: short stacking energy: -49.482 Base-Backbone interact. energy: -1.036 local terms energy: -69.662753 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -10.488 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: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -208.981162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.981162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.386349 (E_RNA) where: Base-Base interactions energy: -138.382 where: short stacking energy: -61.239 Base-Backbone interact. energy: -0.316 local terms energy: -73.067347 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -193.437926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.437926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.638764 (E_RNA) where: Base-Base interactions energy: -130.870 where: short stacking energy: -48.747 Base-Backbone interact. energy: -1.353 local terms energy: -66.303897 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -212.678141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.678141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.401171 (E_RNA) where: Base-Base interactions energy: -139.169 where: short stacking energy: -52.648 Base-Backbone interact. energy: 0.625 local terms energy: -75.201533 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -187.721696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.721696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.642604 (E_RNA) where: Base-Base interactions energy: -124.409 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.444 local terms energy: -66.353928 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -93.380209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.380209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.688333 (E_RNA) where: Base-Base interactions energy: -64.796 where: short stacking energy: -27.093 Base-Backbone interact. energy: 0.047 local terms energy: -35.960815 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -9.455 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -0.499 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -126.514609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.514609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.265940 (E_RNA) where: Base-Base interactions energy: -78.905 where: short stacking energy: -24.535 Base-Backbone interact. energy: -0.660 local terms energy: -49.849857 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -5.035 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -210.501704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.501704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.728286 (E_RNA) where: Base-Base interactions energy: -135.601 where: short stacking energy: -55.165 Base-Backbone interact. energy: -0.249 local terms energy: -75.435081 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -207.671302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.671302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.846600 (E_RNA) where: Base-Base interactions energy: -135.333 where: short stacking energy: -47.495 Base-Backbone interact. energy: -0.661 local terms energy: -71.852817 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -14.201 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -209.242042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.242042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.007827 (E_RNA) where: Base-Base interactions energy: -139.922 where: short stacking energy: -61.615 Base-Backbone interact. energy: 0.123 local terms energy: -71.427450 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -187.922576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.922576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.109003 (E_RNA) where: Base-Base interactions energy: -124.324 where: short stacking energy: -52.284 Base-Backbone interact. energy: -0.325 local terms energy: -67.861591 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -195.995062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.995062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.409172 (E_RNA) where: Base-Base interactions energy: -134.031 where: short stacking energy: -53.024 Base-Backbone interact. energy: -0.107 local terms energy: -62.779685 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -184.966864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.966864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.906267 (E_RNA) where: Base-Base interactions energy: -130.373 where: short stacking energy: -52.419 Base-Backbone interact. energy: 1.039 local terms energy: -59.511958 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.940 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -127.682398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.682398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.637442 (E_RNA) where: Base-Base interactions energy: -78.526 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.979 local terms energy: -50.132639 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -4.044 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: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -116.812682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.812682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.034525 (E_RNA) where: Base-Base interactions energy: -78.022 where: short stacking energy: -10.363 Base-Backbone interact. energy: -0.593 local terms energy: -44.420058 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: 4.164 Dist. restrs. and SS energy: 6.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -226.641068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.641068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.726605 (E_RNA) where: Base-Base interactions energy: -148.899 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.291 local terms energy: -78.972482 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -213.248514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.248514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.515222 (E_RNA) where: Base-Base interactions energy: -142.527 where: short stacking energy: -54.035 Base-Backbone interact. energy: -0.209 local terms energy: -72.968211 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -218.531246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.531246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.035035 (E_RNA) where: Base-Base interactions energy: -141.890 where: short stacking energy: -60.866 Base-Backbone interact. energy: -0.474 local terms energy: -76.671068 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -14.983 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: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -199.211650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.211650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.468750 (E_RNA) where: Base-Base interactions energy: -130.295 where: short stacking energy: -46.477 Base-Backbone interact. energy: -0.277 local terms energy: -69.112084 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -178.250460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.250460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.898584 (E_RNA) where: Base-Base interactions energy: -121.026 where: short stacking energy: -37.286 Base-Backbone interact. energy: 0.046 local terms energy: -62.968415 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 5.648 (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: 1 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -179.064072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.064072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.537869 (E_RNA) where: Base-Base interactions energy: -128.210 where: short stacking energy: -46.465 Base-Backbone interact. energy: -0.227 local terms energy: -54.114816 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -8.474 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -149.244155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.244155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.210909 (E_RNA) where: Base-Base interactions energy: -96.828 where: short stacking energy: -28.055 Base-Backbone interact. energy: -0.486 local terms energy: -52.896663 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: -1.647 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: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -128.835086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.835086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.792648 (E_RNA) where: Base-Base interactions energy: -85.357 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.810 local terms energy: -48.625914 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -9.648 flat angles C4'-P-C4' energy: -9.913 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -219.541730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.541730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.398873 (E_RNA) where: Base-Base interactions energy: -147.253 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.501 local terms energy: -73.606562 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -226.107919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.107919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.395128 (E_RNA) where: Base-Base interactions energy: -144.725 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.225 local terms energy: -82.605022 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.287 (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: 2 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -205.838861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.838861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.116574 (E_RNA) where: Base-Base interactions energy: -141.616 where: short stacking energy: -58.862 Base-Backbone interact. energy: -0.046 local terms energy: -65.840133 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -190.709021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.709021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.005190 (E_RNA) where: Base-Base interactions energy: -121.771 where: short stacking energy: -43.581 Base-Backbone interact. energy: -0.669 local terms energy: -68.565684 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -191.743665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.743665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.214548 (E_RNA) where: Base-Base interactions energy: -125.893 where: short stacking energy: -52.968 Base-Backbone interact. energy: 0.195 local terms energy: -69.379686 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -163.489036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.489036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.608292 (E_RNA) where: Base-Base interactions energy: -108.275 where: short stacking energy: -33.016 Base-Backbone interact. energy: -0.410 local terms energy: -57.998821 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -0.723 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -110.772795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.772795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.872754 (E_RNA) where: Base-Base interactions energy: -80.410 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.245 local terms energy: -44.099259 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 11.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.881 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -124.246852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.246852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.001613 (E_RNA) where: Base-Base interactions energy: -87.709 where: short stacking energy: -25.201 Base-Backbone interact. energy: -0.393 local terms energy: -39.899391 where: bonds (distance) C4'-P energy: -9.322 bonds (distance) P-C4' energy: -8.482 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -221.248838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.248838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.646324 (E_RNA) where: Base-Base interactions energy: -141.021 where: short stacking energy: -64.012 Base-Backbone interact. energy: -0.262 local terms energy: -82.920065 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -226.388686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.388686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.483733 (E_RNA) where: Base-Base interactions energy: -149.257 where: short stacking energy: -69.446 Base-Backbone interact. energy: 1.065 local terms energy: -79.291831 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -207.193842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.193842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.347139 (E_RNA) where: Base-Base interactions energy: -135.171 where: short stacking energy: -54.628 Base-Backbone interact. energy: 0.557 local terms energy: -73.149314 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -197.222510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.222510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.299024 (E_RNA) where: Base-Base interactions energy: -139.183 where: short stacking energy: -55.159 Base-Backbone interact. energy: -0.651 local terms energy: -57.465076 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -1.335 tors. eta vs tors. theta energy: -9.281 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: 1 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -169.087440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.087440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.827509 (E_RNA) where: Base-Base interactions energy: -105.169 where: short stacking energy: -37.754 Base-Backbone interact. energy: -0.568 local terms energy: -67.090735 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -6.642 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -155.171405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.171405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.490824 (E_RNA) where: Base-Base interactions energy: -90.471 where: short stacking energy: -42.451 Base-Backbone interact. energy: -0.289 local terms energy: -68.731034 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -134.914733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.914733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.254862 (E_RNA) where: Base-Base interactions energy: -83.355 where: short stacking energy: -23.460 Base-Backbone interact. energy: -0.109 local terms energy: -58.523632 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -101.205621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.205621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.071964 (E_RNA) where: Base-Base interactions energy: -67.484 where: short stacking energy: -31.477 Base-Backbone interact. energy: -0.618 local terms energy: -40.970091 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -232.041664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.041664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.243740 (E_RNA) where: Base-Base interactions energy: -150.268 where: short stacking energy: -63.379 Base-Backbone interact. energy: -0.444 local terms energy: -81.531756 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -18.797 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: 6 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -215.995908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.995908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.128193 (E_RNA) where: Base-Base interactions energy: -143.985 where: short stacking energy: -61.705 Base-Backbone interact. energy: -0.026 local terms energy: -74.050287 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -197.281348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.281348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.787448 (E_RNA) where: Base-Base interactions energy: -134.084 where: short stacking energy: -50.868 Base-Backbone interact. energy: -0.830 local terms energy: -62.873170 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -213.551538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.551538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.702420 (E_RNA) where: Base-Base interactions energy: -134.044 where: short stacking energy: -56.080 Base-Backbone interact. energy: -0.017 local terms energy: -80.552656 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.151 (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: 7 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -157.412468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.412468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.974227 (E_RNA) where: Base-Base interactions energy: -103.514 where: short stacking energy: -34.355 Base-Backbone interact. energy: 0.254 local terms energy: -62.403532 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 7.562 (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: 1 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -161.389641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.389641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.889957 (E_RNA) where: Base-Base interactions energy: -105.423 where: short stacking energy: -37.149 Base-Backbone interact. energy: 1.773 local terms energy: -62.248642 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -119.303319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.303319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.806280 (E_RNA) where: Base-Base interactions energy: -77.835 where: short stacking energy: -31.832 Base-Backbone interact. energy: -0.237 local terms energy: -49.801139 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -144.186845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.186845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.640688 (E_RNA) where: Base-Base interactions energy: -90.076 where: short stacking energy: -33.767 Base-Backbone interact. energy: -0.181 local terms energy: -60.383425 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -10.579 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 6.454 (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: 187 Temperature: 0.900000 Total energy: -233.436140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.436140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.940309 (E_RNA) where: Base-Base interactions energy: -153.094 where: short stacking energy: -68.775 Base-Backbone interact. energy: 1.401 local terms energy: -83.757419 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -19.264 Dist. restrs. and SS energy: 0.504 (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: 187 Temperature: 0.964286 Total energy: -212.299534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.299534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.146335 (E_RNA) where: Base-Base interactions energy: -150.325 where: short stacking energy: -66.345 Base-Backbone interact. energy: -0.432 local terms energy: -64.736370 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -16.434 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -194.987201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.987201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.659416 (E_RNA) where: Base-Base interactions energy: -130.700 where: short stacking energy: -53.267 Base-Backbone interact. energy: 1.107 local terms energy: -66.065711 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -215.339892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.339892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.475768 (E_RNA) where: Base-Base interactions energy: -145.510 where: short stacking energy: -63.060 Base-Backbone interact. energy: -0.014 local terms energy: -71.344747 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -135.735605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.735605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.517151 (E_RNA) where: Base-Base interactions energy: -95.528 where: short stacking energy: -30.216 Base-Backbone interact. energy: -0.097 local terms energy: -46.604955 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -3.718 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -121.962214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.962214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.019143 (E_RNA) where: Base-Base interactions energy: -84.650 where: short stacking energy: -26.690 Base-Backbone interact. energy: -0.266 local terms energy: -45.190585 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -11.889 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -154.688050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.688050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.558751 (E_RNA) where: Base-Base interactions energy: -103.313 where: short stacking energy: -42.144 Base-Backbone interact. energy: -0.647 local terms energy: -53.598739 where: bonds (distance) C4'-P energy: -10.096 bonds (distance) P-C4' energy: -11.351 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -112.128000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.128000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.505268 (E_RNA) where: Base-Base interactions energy: -74.603 where: short stacking energy: -23.561 Base-Backbone interact. energy: 0.012 local terms energy: -42.914604 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -5.176 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -226.074257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.074257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.225796 (E_RNA) where: Base-Base interactions energy: -151.553 where: short stacking energy: -68.256 Base-Backbone interact. energy: -1.028 local terms energy: -75.952082 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -223.672989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.672989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.816121 (E_RNA) where: Base-Base interactions energy: -150.525 where: short stacking energy: -62.507 Base-Backbone interact. energy: -0.458 local terms energy: -72.832726 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -211.872199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.872199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.977859 (E_RNA) where: Base-Base interactions energy: -148.923 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.060 local terms energy: -63.235604 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -13.855 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.106 (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: 4 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -212.811947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.811947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.531946 (E_RNA) where: Base-Base interactions energy: -144.725 where: short stacking energy: -56.293 Base-Backbone interact. energy: -1.285 local terms energy: -67.521818 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.720 (S_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: 188 Temperature: 1.157143 Total energy: -163.390608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.390608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.858695 (E_RNA) where: Base-Base interactions energy: -106.847 where: short stacking energy: -31.688 Base-Backbone interact. energy: -0.237 local terms energy: -59.199623 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 2.468 (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: 8 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -112.798221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.798221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.434295 (E_RNA) where: Base-Base interactions energy: -70.399 where: short stacking energy: -35.162 Base-Backbone interact. energy: 0.569 local terms energy: -54.611390 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 11.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -153.094980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.094980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.250507 (E_RNA) where: Base-Base interactions energy: -100.547 where: short stacking energy: -31.083 Base-Backbone interact. energy: 1.814 local terms energy: -56.517312 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -9.604 flat angles P-C4'-P energy: -6.279 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -105.535724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.535724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.243972 (E_RNA) where: Base-Base interactions energy: -65.340 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.933 local terms energy: -48.970745 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: 1.440 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -221.357690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.357690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.645874 (E_RNA) where: Base-Base interactions energy: -148.026 where: short stacking energy: -65.280 Base-Backbone interact. energy: -1.307 local terms energy: -74.596085 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -18.158 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -220.410702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.410702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.690183 (E_RNA) where: Base-Base interactions energy: -144.059 where: short stacking energy: -62.652 Base-Backbone interact. energy: -0.380 local terms energy: -76.281561 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -9.929 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -224.656699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.656699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.864727 (E_RNA) where: Base-Base interactions energy: -146.182 where: short stacking energy: -59.134 Base-Backbone interact. energy: -0.603 local terms energy: -78.328235 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -199.970956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.970956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.805522 (E_RNA) where: Base-Base interactions energy: -129.936 where: short stacking energy: -52.250 Base-Backbone interact. energy: -1.303 local terms energy: -69.566915 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -175.418972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.418972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.608592 (E_RNA) where: Base-Base interactions energy: -118.122 where: short stacking energy: -45.055 Base-Backbone interact. energy: -0.242 local terms energy: -60.820620 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -156.377059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.377059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.913257 (E_RNA) where: Base-Base interactions energy: -104.533 where: short stacking energy: -22.876 Base-Backbone interact. energy: -0.326 local terms energy: -54.544020 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -11.172 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -85.232476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.232476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.094769 (E_RNA) where: Base-Base interactions energy: -47.925 where: short stacking energy: -19.291 Base-Backbone interact. energy: -0.261 local terms energy: -42.909059 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: 0.290 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -97.067964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.067964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.259622 (E_RNA) where: Base-Base interactions energy: -52.815 where: short stacking energy: -13.089 Base-Backbone interact. energy: -1.011 local terms energy: -48.684829 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -225.787262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.787262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.831920 (E_RNA) where: Base-Base interactions energy: -145.789 where: short stacking energy: -57.704 Base-Backbone interact. energy: 0.114 local terms energy: -80.424954 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -222.884012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.884012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.318870 (E_RNA) where: Base-Base interactions energy: -145.895 where: short stacking energy: -63.207 Base-Backbone interact. energy: -0.926 local terms energy: -79.235490 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -212.378205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.378205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.424429 (E_RNA) where: Base-Base interactions energy: -138.857 where: short stacking energy: -55.763 Base-Backbone interact. energy: -0.620 local terms energy: -72.947114 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -12.783 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -192.220689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.220689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.306833 (E_RNA) where: Base-Base interactions energy: -125.958 where: short stacking energy: -46.374 Base-Backbone interact. energy: -0.509 local terms energy: -65.839732 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -185.123732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.123732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.168175 (E_RNA) where: Base-Base interactions energy: -117.312 where: short stacking energy: -41.176 Base-Backbone interact. energy: -1.004 local terms energy: -68.852484 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -167.477382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.477382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.859396 (E_RNA) where: Base-Base interactions energy: -111.049 where: short stacking energy: -40.640 Base-Backbone interact. energy: 0.644 local terms energy: -60.807957 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -136.106997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.106997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.891628 (E_RNA) where: Base-Base interactions energy: -85.478 where: short stacking energy: -43.773 Base-Backbone interact. energy: -0.160 local terms energy: -60.253985 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -103.770043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.770043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.283551 (E_RNA) where: Base-Base interactions energy: -67.384 where: short stacking energy: -30.628 Base-Backbone interact. energy: -0.702 local terms energy: -46.198414 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -8.485 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -227.521331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.521331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.645183 (E_RNA) where: Base-Base interactions energy: -147.781 where: short stacking energy: -58.779 Base-Backbone interact. energy: -0.078 local terms energy: -80.385156 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -230.813091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.813091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.916907 (E_RNA) where: Base-Base interactions energy: -157.558 where: short stacking energy: -61.585 Base-Backbone interact. energy: -0.641 local terms energy: -73.105902 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -206.840588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.840588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.033433 (E_RNA) where: Base-Base interactions energy: -134.878 where: short stacking energy: -57.043 Base-Backbone interact. energy: -0.194 local terms energy: -72.980449 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -207.039171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.039171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.202434 (E_RNA) where: Base-Base interactions energy: -143.802 where: short stacking energy: -56.933 Base-Backbone interact. energy: -0.685 local terms energy: -63.495254 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.163 (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: 1 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -193.342157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.342157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.393493 (E_RNA) where: Base-Base interactions energy: -130.301 where: short stacking energy: -37.161 Base-Backbone interact. energy: -0.856 local terms energy: -64.237005 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -178.629660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.629660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.405146 (E_RNA) where: Base-Base interactions energy: -126.806 where: short stacking energy: -46.867 Base-Backbone interact. energy: -0.282 local terms energy: -55.336045 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -135.463025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.463025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.618354 (E_RNA) where: Base-Base interactions energy: -79.956 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.764 local terms energy: -59.898181 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 5.155 (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: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -83.404644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.404644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.016364 (E_RNA) where: Base-Base interactions energy: -51.359 where: short stacking energy: -20.687 Base-Backbone interact. energy: -0.283 local terms energy: -43.457249 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -1.119 tors. eta vs tors. theta energy: 1.592 Dist. restrs. and SS energy: 11.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -229.198546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.198546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.358414 (E_RNA) where: Base-Base interactions energy: -155.903 where: short stacking energy: -65.458 Base-Backbone interact. energy: -0.840 local terms energy: -72.751892 where: bonds (distance) C4'-P energy: -8.461 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -215.851886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.851886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.308954 (E_RNA) where: Base-Base interactions energy: -136.709 where: short stacking energy: -55.127 Base-Backbone interact. energy: -0.177 local terms energy: -79.796956 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -202.157534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.157534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.611878 (E_RNA) where: Base-Base interactions energy: -144.675 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.797 local terms energy: -58.703968 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -216.385999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.385999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.666623 (E_RNA) where: Base-Base interactions energy: -140.376 where: short stacking energy: -60.300 Base-Backbone interact. energy: -0.355 local terms energy: -76.810521 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -17.020 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -179.347653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.347653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.654201 (E_RNA) where: Base-Base interactions energy: -129.181 where: short stacking energy: -42.223 Base-Backbone interact. energy: 0.663 local terms energy: -55.144372 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -3.093 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -171.435348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.435348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.948134 (E_RNA) where: Base-Base interactions energy: -111.124 where: short stacking energy: -35.442 Base-Backbone interact. energy: -0.531 local terms energy: -66.293254 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 6.513 (S_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: 192 Temperature: 1.285714 Total energy: -108.170680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.170680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.365535 (E_RNA) where: Base-Base interactions energy: -60.310 where: short stacking energy: -10.293 Base-Backbone interact. energy: -0.441 local terms energy: -52.614032 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -75.962335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.962335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.248371 (E_RNA) where: Base-Base interactions energy: -48.798 where: short stacking energy: -21.932 Base-Backbone interact. energy: -0.234 local terms energy: -40.243636 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -227.100363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.100363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.332201 (E_RNA) where: Base-Base interactions energy: -148.940 where: short stacking energy: -66.249 Base-Backbone interact. energy: -0.765 local terms energy: -77.627633 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -17.806 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: 2 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -218.848185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.848185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.011008 (E_RNA) where: Base-Base interactions energy: -142.702 where: short stacking energy: -58.686 Base-Backbone interact. energy: -0.080 local terms energy: -77.191504 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -201.535046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.535046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.907705 (E_RNA) where: Base-Base interactions energy: -136.527 where: short stacking energy: -56.245 Base-Backbone interact. energy: -1.290 local terms energy: -65.090138 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -11.252 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -192.760114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.760114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.178762 (E_RNA) where: Base-Base interactions energy: -115.151 where: short stacking energy: -48.477 Base-Backbone interact. energy: -0.006 local terms energy: -81.912496 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -190.531293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.531293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.077991 (E_RNA) where: Base-Base interactions energy: -133.463 where: short stacking energy: -55.697 Base-Backbone interact. energy: 2.261 local terms energy: -61.046244 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -13.789 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -177.307460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.307460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.506564 (E_RNA) where: Base-Base interactions energy: -132.315 where: short stacking energy: -49.915 Base-Backbone interact. energy: -0.413 local terms energy: -52.754521 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -132.106358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.106358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.503842 (E_RNA) where: Base-Base interactions energy: -91.270 where: short stacking energy: -28.296 Base-Backbone interact. energy: -0.195 local terms energy: -45.039530 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -5.889 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -78.242683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.242683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.839697 (E_RNA) where: Base-Base interactions energy: -41.677 where: short stacking energy: -22.324 Base-Backbone interact. energy: -0.947 local terms energy: -50.216575 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -1.567 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -234.210265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.210265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.252681 (E_RNA) where: Base-Base interactions energy: -157.139 where: short stacking energy: -63.744 Base-Backbone interact. energy: -0.964 local terms energy: -76.330121 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -225.164189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.164189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.375351 (E_RNA) where: Base-Base interactions energy: -146.556 where: short stacking energy: -61.724 Base-Backbone interact. energy: -0.224 local terms energy: -78.595161 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -17.141 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: 7 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -197.323548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.323548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.640147 (E_RNA) where: Base-Base interactions energy: -131.314 where: short stacking energy: -55.727 Base-Backbone interact. energy: -0.413 local terms energy: -71.134309 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -194.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.331348 (E_RNA) where: Base-Base interactions energy: -129.344 where: short stacking energy: -45.245 Base-Backbone interact. energy: -2.049 local terms energy: -62.938137 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -196.716164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.716164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.055386 (E_RNA) where: Base-Base interactions energy: -127.578 where: short stacking energy: -49.188 Base-Backbone interact. energy: 1.389 local terms energy: -72.071435 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -152.790773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.790773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.816609 (E_RNA) where: Base-Base interactions energy: -113.247 where: short stacking energy: -32.664 Base-Backbone interact. energy: -0.448 local terms energy: -43.121016 where: bonds (distance) C4'-P energy: -4.019 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -7.934 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -126.188185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.188185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.458598 (E_RNA) where: Base-Base interactions energy: -88.105 where: short stacking energy: -26.597 Base-Backbone interact. energy: -0.210 local terms energy: -44.143853 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: 3.061 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -100.262296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.262296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.188216 (E_RNA) where: Base-Base interactions energy: -59.976 where: short stacking energy: -28.564 Base-Backbone interact. energy: -1.875 local terms energy: -49.481498 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -241.597901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.597901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.750992 (E_RNA) where: Base-Base interactions energy: -161.946 where: short stacking energy: -68.031 Base-Backbone interact. energy: 1.018 local terms energy: -80.823160 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -17.453 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: 2 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -219.335564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.335564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.793923 (E_RNA) where: Base-Base interactions energy: -144.874 where: short stacking energy: -64.348 Base-Backbone interact. energy: -0.078 local terms energy: -75.608351 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -17.298 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -201.323783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.323783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.759173 (E_RNA) where: Base-Base interactions energy: -126.036 where: short stacking energy: -49.837 Base-Backbone interact. energy: -0.164 local terms energy: -77.931045 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -196.117292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.117292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.599786 (E_RNA) where: Base-Base interactions energy: -130.654 where: short stacking energy: -39.433 Base-Backbone interact. energy: -0.637 local terms energy: -65.674285 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -9.382 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -200.470137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.470137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.955942 (E_RNA) where: Base-Base interactions energy: -125.069 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.494 local terms energy: -77.393351 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -167.564731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.564731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.251051 (E_RNA) where: Base-Base interactions energy: -119.021 where: short stacking energy: -38.529 Base-Backbone interact. energy: 0.088 local terms energy: -54.317963 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -5.217 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: 3 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -132.054800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.054800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613394 (E_RNA) where: Base-Base interactions energy: -90.872 where: short stacking energy: -35.844 Base-Backbone interact. energy: -0.598 local terms energy: -49.142719 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -2.066 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 8.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -117.950270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.950270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.813841 (E_RNA) where: Base-Base interactions energy: -84.319 where: short stacking energy: -34.570 Base-Backbone interact. energy: 1.225 local terms energy: -49.894688 where: bonds (distance) C4'-P energy: -7.963 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 11.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -234.204450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.204450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.357090 (E_RNA) where: Base-Base interactions energy: -155.566 where: short stacking energy: -64.645 Base-Backbone interact. energy: -0.563 local terms energy: -78.227734 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -16.678 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: 2 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -222.056391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.056391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.186575 (E_RNA) where: Base-Base interactions energy: -149.659 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.133 local terms energy: -72.603115 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -205.355917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.355917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.371391 (E_RNA) where: Base-Base interactions energy: -137.093 where: short stacking energy: -53.424 Base-Backbone interact. energy: -1.051 local terms energy: -67.227042 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -183.719566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.719566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.202189 (E_RNA) where: Base-Base interactions energy: -121.930 where: short stacking energy: -42.447 Base-Backbone interact. energy: -0.272 local terms energy: -66.133253 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -171.775502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.775502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.094330 (E_RNA) where: Base-Base interactions energy: -115.276 where: short stacking energy: -44.082 Base-Backbone interact. energy: -0.294 local terms energy: -60.524383 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 4.319 (S_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: 196 Temperature: 1.221429 Total energy: -196.263094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.263094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.513100 (E_RNA) where: Base-Base interactions energy: -134.473 where: short stacking energy: -48.657 Base-Backbone interact. energy: -0.368 local terms energy: -62.672028 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -115.040544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.779183 (E_RNA) where: Base-Base interactions energy: -70.742 where: short stacking energy: -17.760 Base-Backbone interact. energy: -0.687 local terms energy: -47.350151 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -95.669615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.669615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228218 (E_RNA) where: Base-Base interactions energy: -62.574 where: short stacking energy: -16.497 Base-Backbone interact. energy: 0.613 local terms energy: -45.267141 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -7.372 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -3.248 Dist. restrs. and SS energy: 11.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -219.095421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.334103 (E_RNA) where: Base-Base interactions energy: -144.618 where: short stacking energy: -57.309 Base-Backbone interact. energy: -0.592 local terms energy: -74.123949 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -14.415 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -202.651516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.651516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.024928 (E_RNA) where: Base-Base interactions energy: -131.497 where: short stacking energy: -56.583 Base-Backbone interact. energy: -0.524 local terms energy: -71.804273 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -9.631 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -223.542422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.542422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.625885 (E_RNA) where: Base-Base interactions energy: -143.079 where: short stacking energy: -59.786 Base-Backbone interact. energy: -0.094 local terms energy: -80.478136 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -189.620943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.620943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.228828 (E_RNA) where: Base-Base interactions energy: -132.355 where: short stacking energy: -46.712 Base-Backbone interact. energy: -0.159 local terms energy: -60.805817 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -12.427 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -175.310531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.310531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.207148 (E_RNA) where: Base-Base interactions energy: -119.154 where: short stacking energy: -42.606 Base-Backbone interact. energy: 0.309 local terms energy: -63.362136 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -201.434533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.434533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.447174 (E_RNA) where: Base-Base interactions energy: -139.324 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.170 local terms energy: -63.627081 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -120.473576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.473576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.069018 (E_RNA) where: Base-Base interactions energy: -76.540 where: short stacking energy: -29.550 Base-Backbone interact. energy: -0.179 local terms energy: -52.349809 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -10.343 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -98.855047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.855047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.586142 (E_RNA) where: Base-Base interactions energy: -53.945 where: short stacking energy: -20.241 Base-Backbone interact. energy: -0.335 local terms energy: -51.306003 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -222.497820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.497820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.571480 (E_RNA) where: Base-Base interactions energy: -138.782 where: short stacking energy: -56.812 Base-Backbone interact. energy: -0.367 local terms energy: -84.451058 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -215.680298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.680298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.364639 (E_RNA) where: Base-Base interactions energy: -144.679 where: short stacking energy: -63.343 Base-Backbone interact. energy: -0.372 local terms energy: -71.348256 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -16.466 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -216.152767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.152767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.456846 (E_RNA) where: Base-Base interactions energy: -141.294 where: short stacking energy: -61.894 Base-Backbone interact. energy: -0.151 local terms energy: -77.011168 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -19.214 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -176.510906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.510906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.108320 (E_RNA) where: Base-Base interactions energy: -122.540 where: short stacking energy: -51.506 Base-Backbone interact. energy: 0.273 local terms energy: -56.933147 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -206.381653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.381653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.995068 (E_RNA) where: Base-Base interactions energy: -132.215 where: short stacking energy: -58.038 Base-Backbone interact. energy: -1.050 local terms energy: -77.664231 where: bonds (distance) C4'-P energy: -9.689 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.934 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -163.946514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.946514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.788512 (E_RNA) where: Base-Base interactions energy: -122.122 where: short stacking energy: -38.921 Base-Backbone interact. energy: 0.472 local terms energy: -49.648400 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -10.793 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -4.831 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -128.060883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.060883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.192683 (E_RNA) where: Base-Base interactions energy: -72.115 where: short stacking energy: -24.609 Base-Backbone interact. energy: -0.421 local terms energy: -62.657126 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -132.474784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.474784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.268899 (E_RNA) where: Base-Base interactions energy: -101.122 where: short stacking energy: -36.923 Base-Backbone interact. energy: -0.613 local terms energy: -35.300980 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -10.717 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: 3.660 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -219.832521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.832521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.150078 (E_RNA) where: Base-Base interactions energy: -142.535 where: short stacking energy: -61.559 Base-Backbone interact. energy: -0.335 local terms energy: -77.726674 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -213.167048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.167048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.532970 (E_RNA) where: Base-Base interactions energy: -138.968 where: short stacking energy: -53.766 Base-Backbone interact. energy: -0.095 local terms energy: -74.469834 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -198.688083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.688083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.961126 (E_RNA) where: Base-Base interactions energy: -131.502 where: short stacking energy: -51.729 Base-Backbone interact. energy: -0.663 local terms energy: -66.796416 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -213.303147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.303147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.375921 (E_RNA) where: Base-Base interactions energy: -145.372 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.664 local terms energy: -69.247090 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -9.297 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -162.231967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.231967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.453927 (E_RNA) where: Base-Base interactions energy: -108.011 where: short stacking energy: -37.310 Base-Backbone interact. energy: 0.121 local terms energy: -57.639280 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -127.793793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.793793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.683011 (E_RNA) where: Base-Base interactions energy: -76.573 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.130 local terms energy: -55.980374 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -7.135 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -126.416399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.416399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.538295 (E_RNA) where: Base-Base interactions energy: -81.447 where: short stacking energy: -32.170 Base-Backbone interact. energy: -0.386 local terms energy: -51.704523 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -4.434 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -5.673 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -116.030878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.030878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.247482 (E_RNA) where: Base-Base interactions energy: -70.956 where: short stacking energy: -22.037 Base-Backbone interact. energy: -0.805 local terms energy: -53.486599 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -9.343 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -227.704754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.704754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.790888 (E_RNA) where: Base-Base interactions energy: -151.758 where: short stacking energy: -64.435 Base-Backbone interact. energy: -0.223 local terms energy: -75.809897 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -201.591239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.591239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.078936 (E_RNA) where: Base-Base interactions energy: -133.516 where: short stacking energy: -48.444 Base-Backbone interact. energy: -0.529 local terms energy: -69.090029 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -211.415198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.415198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.574857 (E_RNA) where: Base-Base interactions energy: -140.251 where: short stacking energy: -63.542 Base-Backbone interact. energy: -0.194 local terms energy: -71.900489 where: bonds (distance) C4'-P energy: -10.506 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -204.917343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.917343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.956919 (E_RNA) where: Base-Base interactions energy: -131.377 where: short stacking energy: -47.317 Base-Backbone interact. energy: -0.653 local terms energy: -73.431966 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -164.362372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.362372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.253316 (E_RNA) where: Base-Base interactions energy: -108.662 where: short stacking energy: -43.021 Base-Backbone interact. energy: -0.971 local terms energy: -59.620647 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -9.374 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -12.711 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -153.733211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.733211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.582031 (E_RNA) where: Base-Base interactions energy: -100.944 where: short stacking energy: -36.243 Base-Backbone interact. energy: -0.267 local terms energy: -56.657481 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -150.583041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.583041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.228954 (E_RNA) where: Base-Base interactions energy: -101.012 where: short stacking energy: -50.192 Base-Backbone interact. energy: 3.903 local terms energy: -58.119899 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -123.312213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.312213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.927537 (E_RNA) where: Base-Base interactions energy: -81.319 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.277 local terms energy: -46.331428 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -2.113 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -225.373104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.373104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.649142 (E_RNA) where: Base-Base interactions energy: -150.436 where: short stacking energy: -62.378 Base-Backbone interact. energy: -0.007 local terms energy: -75.775432 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -219.619536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.619536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.537234 (E_RNA) where: Base-Base interactions energy: -152.634 where: short stacking energy: -66.387 Base-Backbone interact. energy: 0.730 local terms energy: -68.633331 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -18.752 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: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -199.474554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.474554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.738208 (E_RNA) where: Base-Base interactions energy: -130.001 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.294 local terms energy: -69.469678 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -194.947801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.947801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.633884 (E_RNA) where: Base-Base interactions energy: -122.312 where: short stacking energy: -44.112 Base-Backbone interact. energy: -0.874 local terms energy: -72.448620 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -14.506 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: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -157.182252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.182252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.033999 (E_RNA) where: Base-Base interactions energy: -105.359 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.255 local terms energy: -53.420566 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -149.384271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.384271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.365558 (E_RNA) where: Base-Base interactions energy: -102.683 where: short stacking energy: -40.101 Base-Backbone interact. energy: -0.598 local terms energy: -51.084558 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -5.726 flat angles P-C4'-P energy: -3.381 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -142.479256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.479256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.301636 (E_RNA) where: Base-Base interactions energy: -94.376 where: short stacking energy: -31.660 Base-Backbone interact. energy: 1.950 local terms energy: -56.842045 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -133.918309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.918309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.904189 (E_RNA) where: Base-Base interactions energy: -89.107 where: short stacking energy: -25.971 Base-Backbone interact. energy: -0.070 local terms energy: -48.727597 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -9.129 flat angles C4'-P-C4' energy: -2.875 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -4.833 Dist. restrs. and SS energy: 3.986 (S_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: 202 Temperature: 0.900000 Total energy: -221.946728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.946728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.774047 (E_RNA) where: Base-Base interactions energy: -142.788 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.554 local terms energy: -80.071886 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.827 (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: 2 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -224.828467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.828467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.299919 (E_RNA) where: Base-Base interactions energy: -151.645 where: short stacking energy: -64.275 Base-Backbone interact. energy: -0.006 local terms energy: -75.094066 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -194.567492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.567492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.642893 (E_RNA) where: Base-Base interactions energy: -125.305 where: short stacking energy: -46.402 Base-Backbone interact. energy: -0.728 local terms energy: -68.845664 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -195.092145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.092145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.596287 (E_RNA) where: Base-Base interactions energy: -130.972 where: short stacking energy: -48.848 Base-Backbone interact. energy: -0.916 local terms energy: -63.708226 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -8.737 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: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -134.503697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.503697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.239556 (E_RNA) where: Base-Base interactions energy: -90.812 where: short stacking energy: -32.800 Base-Backbone interact. energy: 0.788 local terms energy: -49.215980 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -9.682 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -156.406660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.406660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.088634 (E_RNA) where: Base-Base interactions energy: -114.279 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.693 local terms energy: -43.116256 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -10.216 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -140.141696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.141696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.119147 (E_RNA) where: Base-Base interactions energy: -88.858 where: short stacking energy: -33.764 Base-Backbone interact. energy: -0.348 local terms energy: -57.913118 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 6.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -139.555798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.555798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.560957 (E_RNA) where: Base-Base interactions energy: -110.028 where: short stacking energy: -39.327 Base-Backbone interact. energy: -1.604 local terms energy: -35.937840 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -8.188 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -223.925165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.925165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.035053 (E_RNA) where: Base-Base interactions energy: -146.872 where: short stacking energy: -59.941 Base-Backbone interact. energy: 0.021 local terms energy: -77.504794 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -209.025266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.025266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.176717 (E_RNA) where: Base-Base interactions energy: -137.282 where: short stacking energy: -49.704 Base-Backbone interact. energy: -0.102 local terms energy: -71.792339 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -217.691998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.691998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.715103 (E_RNA) where: Base-Base interactions energy: -152.893 where: short stacking energy: -70.747 Base-Backbone interact. energy: -0.154 local terms energy: -68.713044 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -196.038099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.038099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.304914 (E_RNA) where: Base-Base interactions energy: -129.871 where: short stacking energy: -46.350 Base-Backbone interact. energy: -1.125 local terms energy: -65.308798 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -139.258378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.258378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.891629 (E_RNA) where: Base-Base interactions energy: -89.978 where: short stacking energy: -35.031 Base-Backbone interact. energy: -1.144 local terms energy: -54.112185 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -139.059805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.059805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.403432 (E_RNA) where: Base-Base interactions energy: -98.365 where: short stacking energy: -32.112 Base-Backbone interact. energy: -0.174 local terms energy: -45.864786 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -5.513 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -158.069327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.069327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.080247 (E_RNA) where: Base-Base interactions energy: -107.947 where: short stacking energy: -36.641 Base-Backbone interact. energy: 3.151 local terms energy: -63.050316 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -130.845614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.845614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.615227 (E_RNA) where: Base-Base interactions energy: -90.846 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.052 local terms energy: -46.596347 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -1.293 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -214.811534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.811534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.460229 (E_RNA) where: Base-Base interactions energy: -142.764 where: short stacking energy: -63.821 Base-Backbone interact. energy: -0.380 local terms energy: -72.715808 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -221.257322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.810800 (E_RNA) where: Base-Base interactions energy: -143.042 where: short stacking energy: -61.184 Base-Backbone interact. energy: 0.104 local terms energy: -79.086562 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -197.553531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.553531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.146717 (E_RNA) where: Base-Base interactions energy: -135.066 where: short stacking energy: -52.707 Base-Backbone interact. energy: 0.481 local terms energy: -63.562363 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -11.934 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: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -212.731506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.731506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.958576 (E_RNA) where: Base-Base interactions energy: -142.417 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.192 local terms energy: -71.445596 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -173.370926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.370926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.048959 (E_RNA) where: Base-Base interactions energy: -101.011 where: short stacking energy: -44.298 Base-Backbone interact. energy: -0.711 local terms energy: -76.396868 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 4.678 (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: 1 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -141.831604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.831604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.960981 (E_RNA) where: Base-Base interactions energy: -89.363 where: short stacking energy: -33.564 Base-Backbone interact. energy: -0.264 local terms energy: -57.360149 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -144.735851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.735851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.371129 (E_RNA) where: Base-Base interactions energy: -88.448 where: short stacking energy: -35.386 Base-Backbone interact. energy: -1.070 local terms energy: -66.853962 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -11.697 Dist. restrs. and SS energy: 11.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -141.283274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.283274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.391078 (E_RNA) where: Base-Base interactions energy: -96.891 where: short stacking energy: -28.571 Base-Backbone interact. energy: 0.445 local terms energy: -52.470491 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -225.612298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.612298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.115834 (E_RNA) where: Base-Base interactions energy: -145.072 where: short stacking energy: -58.945 Base-Backbone interact. energy: -0.016 local terms energy: -81.867868 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -17.097 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -207.511298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.511298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.968660 (E_RNA) where: Base-Base interactions energy: -138.027 where: short stacking energy: -52.588 Base-Backbone interact. energy: -0.868 local terms energy: -69.074445 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -11.448 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -224.245661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.245661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.688359 (E_RNA) where: Base-Base interactions energy: -138.221 where: short stacking energy: -61.703 Base-Backbone interact. energy: -0.352 local terms energy: -86.114561 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -195.474069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.474069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.845063 (E_RNA) where: Base-Base interactions energy: -130.141 where: short stacking energy: -51.474 Base-Backbone interact. energy: -0.099 local terms energy: -65.720369 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -15.171 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -165.253974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.253974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.728907 (E_RNA) where: Base-Base interactions energy: -97.439 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.326 local terms energy: -70.963403 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 3.475 (S_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: -142.106221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.106221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.550951 (E_RNA) where: Base-Base interactions energy: -89.667 where: short stacking energy: -31.275 Base-Backbone interact. energy: -0.245 local terms energy: -57.293823 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -159.458795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.458795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.258918 (E_RNA) where: Base-Base interactions energy: -99.375 where: short stacking energy: -34.957 Base-Backbone interact. energy: -1.271 local terms energy: -68.242781 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -117.808914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.808914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.664918 (E_RNA) where: Base-Base interactions energy: -76.972 where: short stacking energy: -20.806 Base-Backbone interact. energy: -0.850 local terms energy: -45.650201 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 4.856 (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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -217.297421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.297421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.270847 (E_RNA) where: Base-Base interactions energy: -142.631 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.439 local terms energy: -75.200436 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -13.123 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -212.017147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.017147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.100271 (E_RNA) where: Base-Base interactions energy: -133.952 where: short stacking energy: -51.102 Base-Backbone interact. energy: -1.343 local terms energy: -77.571029 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -218.203840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.203840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.322896 (E_RNA) where: Base-Base interactions energy: -148.817 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.028 local terms energy: -69.477910 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -16.253 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: 6 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -217.018784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.018784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.585842 (E_RNA) where: Base-Base interactions energy: -135.387 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.017 local terms energy: -83.663542 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -161.703669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.703669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.618481 (E_RNA) where: Base-Base interactions energy: -94.704 where: short stacking energy: -30.372 Base-Backbone interact. energy: -1.180 local terms energy: -66.734073 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.915 (S_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: 206 Temperature: 1.221429 Total energy: -140.768978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.768978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.817659 (E_RNA) where: Base-Base interactions energy: -88.919 where: short stacking energy: -31.446 Base-Backbone interact. energy: -0.229 local terms energy: -58.409622 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -138.292624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.292624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.159063 (E_RNA) where: Base-Base interactions energy: -88.582 where: short stacking energy: -44.369 Base-Backbone interact. energy: 2.046 local terms energy: -59.893695 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -126.903935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.903935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.377042 (E_RNA) where: Base-Base interactions energy: -81.618 where: short stacking energy: -28.985 Base-Backbone interact. energy: -0.253 local terms energy: -52.931357 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -212.677129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.677129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.980001 (E_RNA) where: Base-Base interactions energy: -138.455 where: short stacking energy: -54.966 Base-Backbone interact. energy: -0.053 local terms energy: -74.471543 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -229.562665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.562665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.620535 (E_RNA) where: Base-Base interactions energy: -148.952 where: short stacking energy: -66.970 Base-Backbone interact. energy: -0.015 local terms energy: -81.517032 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -203.340527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.340527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.588635 (E_RNA) where: Base-Base interactions energy: -136.479 where: short stacking energy: -55.280 Base-Backbone interact. energy: -0.682 local terms energy: -66.427946 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -207.626051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.626051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.127401 (E_RNA) where: Base-Base interactions energy: -137.047 where: short stacking energy: -59.296 Base-Backbone interact. energy: -0.285 local terms energy: -73.289827 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -154.692335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.692335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.398793 (E_RNA) where: Base-Base interactions energy: -94.928 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.330 local terms energy: -62.140749 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -8.983 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -149.838096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.838096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.025252 (E_RNA) where: Base-Base interactions energy: -102.034 where: short stacking energy: -38.465 Base-Backbone interact. energy: -0.838 local terms energy: -55.413385 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -141.951723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.951723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.198882 (E_RNA) where: Base-Base interactions energy: -99.604 where: short stacking energy: -45.324 Base-Backbone interact. energy: 0.122 local terms energy: -50.717047 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -9.587 flat angles C4'-P-C4' energy: -8.320 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -127.915375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.915375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.198883 (E_RNA) where: Base-Base interactions energy: -96.351 where: short stacking energy: -35.167 Base-Backbone interact. energy: -0.200 local terms energy: -41.241729 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -5.748 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -231.541677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.541677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.110011 (E_RNA) where: Base-Base interactions energy: -155.035 where: short stacking energy: -65.415 Base-Backbone interact. energy: -0.134 local terms energy: -78.139799 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -217.374947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.374947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.526016 (E_RNA) where: Base-Base interactions energy: -143.060 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.299 local terms energy: -75.091258 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -209.076840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.076840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.868980 (E_RNA) where: Base-Base interactions energy: -131.302 where: short stacking energy: -52.146 Base-Backbone interact. energy: 2.097 local terms energy: -80.865006 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -19.737 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -200.803622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.803622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.354936 (E_RNA) where: Base-Base interactions energy: -126.229 where: short stacking energy: -46.212 Base-Backbone interact. energy: -1.892 local terms energy: -73.233897 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -12.642 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -142.644491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.644491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.173341 (E_RNA) where: Base-Base interactions energy: -96.148 where: short stacking energy: -35.903 Base-Backbone interact. energy: -0.460 local terms energy: -51.603231 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -132.890420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.890420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.375513 (E_RNA) where: Base-Base interactions energy: -83.176 where: short stacking energy: -31.398 Base-Backbone interact. energy: -0.541 local terms energy: -59.734988 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -137.203108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.203108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.776859 (E_RNA) where: Base-Base interactions energy: -101.197 where: short stacking energy: -35.331 Base-Backbone interact. energy: -0.373 local terms energy: -38.206510 where: bonds (distance) C4'-P energy: -4.758 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -4.980 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -6.333 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -117.062732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.062732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.839290 (E_RNA) where: Base-Base interactions energy: -65.961 where: short stacking energy: -26.277 Base-Backbone interact. energy: -1.228 local terms energy: -57.650805 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -222.598247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.598247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.748833 (E_RNA) where: Base-Base interactions energy: -146.460 where: short stacking energy: -62.416 Base-Backbone interact. energy: -0.126 local terms energy: -77.117489 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -210.737551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.737551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.999310 (E_RNA) where: Base-Base interactions energy: -140.493 where: short stacking energy: -56.772 Base-Backbone interact. energy: -0.279 local terms energy: -71.337045 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -208.437845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.437845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.949096 (E_RNA) where: Base-Base interactions energy: -127.248 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.030 local terms energy: -83.521991 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -193.645839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.645839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.496468 (E_RNA) where: Base-Base interactions energy: -128.260 where: short stacking energy: -49.375 Base-Backbone interact. energy: 3.797 local terms energy: -70.032809 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -150.094197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.094197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.556465 (E_RNA) where: Base-Base interactions energy: -93.596 where: short stacking energy: -38.575 Base-Backbone interact. energy: -0.490 local terms energy: -61.629244 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -117.297411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.297411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.084267 (E_RNA) where: Base-Base interactions energy: -76.612 where: short stacking energy: -20.546 Base-Backbone interact. energy: 0.907 local terms energy: -49.071871 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -6.865 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -0.805 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -135.736320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.736320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.119369 (E_RNA) where: Base-Base interactions energy: -85.432 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.289 local terms energy: -57.662227 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -115.435026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.435026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.183368 (E_RNA) where: Base-Base interactions energy: -78.187 where: short stacking energy: -25.334 Base-Backbone interact. energy: -0.221 local terms energy: -44.775177 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -243.918999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.918999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.212036 (E_RNA) where: Base-Base interactions energy: -159.331 where: short stacking energy: -73.615 Base-Backbone interact. energy: -0.476 local terms energy: -85.252367 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -233.407725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.407725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.761263 (E_RNA) where: Base-Base interactions energy: -150.868 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.110 local terms energy: -82.914122 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.354 (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: 4 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -203.569204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.569204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.625510 (E_RNA) where: Base-Base interactions energy: -140.986 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.881 local terms energy: -61.758461 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -194.489720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.489720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.756804 (E_RNA) where: Base-Base interactions energy: -130.468 where: short stacking energy: -63.556 Base-Backbone interact. energy: 0.466 local terms energy: -68.156983 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -18.291 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -147.150259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.150259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.757367 (E_RNA) where: Base-Base interactions energy: -94.110 where: short stacking energy: -41.060 Base-Backbone interact. energy: -0.653 local terms energy: -58.994061 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 6.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -116.222408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.222408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.432104 (E_RNA) where: Base-Base interactions energy: -63.261 where: short stacking energy: -22.922 Base-Backbone interact. energy: -0.272 local terms energy: -56.899302 where: bonds (distance) C4'-P energy: -9.498 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -133.605908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.605908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.784295 (E_RNA) where: Base-Base interactions energy: -90.989 where: short stacking energy: -29.109 Base-Backbone interact. energy: -0.096 local terms energy: -50.699726 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 8.178 (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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -120.358936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.358936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.941922 (E_RNA) where: Base-Base interactions energy: -68.806 where: short stacking energy: -37.311 Base-Backbone interact. energy: -0.183 local terms energy: -60.890726 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -226.967466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.967466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.024637 (E_RNA) where: Base-Base interactions energy: -155.906 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.411 local terms energy: -70.933010 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -230.868957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.868957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.989593 (E_RNA) where: Base-Base interactions energy: -148.890 where: short stacking energy: -61.422 Base-Backbone interact. energy: -0.303 local terms energy: -81.796586 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -21.031 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: 211 Temperature: 1.028571 Total energy: -211.645095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.645095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.877666 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -55.572 Base-Backbone interact. energy: -1.558 local terms energy: -68.457620 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -18.416 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -196.825059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.825059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.529406 (E_RNA) where: Base-Base interactions energy: -132.813 where: short stacking energy: -56.640 Base-Backbone interact. energy: -0.223 local terms energy: -67.962162 where: bonds (distance) C4'-P energy: -7.064 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -17.489 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -159.884958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.884958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.005467 (E_RNA) where: Base-Base interactions energy: -99.782 where: short stacking energy: -41.950 Base-Backbone interact. energy: 2.948 local terms energy: -70.172264 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -12.497 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 7.121 (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: 7 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -141.005860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.005860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.432090 (E_RNA) where: Base-Base interactions energy: -102.314 where: short stacking energy: -41.103 Base-Backbone interact. energy: -0.130 local terms energy: -49.407276 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -111.966332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.966332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.860315 (E_RNA) where: Base-Base interactions energy: -79.460 where: short stacking energy: -24.760 Base-Backbone interact. energy: -0.264 local terms energy: -38.136520 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -6.627 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: 1.404 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -126.277053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.277053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.378634 (E_RNA) where: Base-Base interactions energy: -81.636 where: short stacking energy: -24.049 Base-Backbone interact. energy: -0.138 local terms energy: -54.057208 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 8.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -244.541167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.541167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.755858 (E_RNA) where: Base-Base interactions energy: -161.126 where: short stacking energy: -71.583 Base-Backbone interact. energy: -0.235 local terms energy: -83.395283 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -20.164 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: 5 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -214.944438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.944438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.361907 (E_RNA) where: Base-Base interactions energy: -144.632 where: short stacking energy: -55.333 Base-Backbone interact. energy: -0.564 local terms energy: -70.254529 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -201.262207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.262207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.545945 (E_RNA) where: Base-Base interactions energy: -136.970 where: short stacking energy: -53.171 Base-Backbone interact. energy: -0.374 local terms energy: -66.735658 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -195.517174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.517174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.456011 (E_RNA) where: Base-Base interactions energy: -136.947 where: short stacking energy: -56.331 Base-Backbone interact. energy: 0.586 local terms energy: -60.094675 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -12.893 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -177.395636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.395636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.283627 (E_RNA) where: Base-Base interactions energy: -117.650 where: short stacking energy: -55.254 Base-Backbone interact. energy: -0.401 local terms energy: -67.085761 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -152.878663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.878663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.676154 (E_RNA) where: Base-Base interactions energy: -100.410 where: short stacking energy: -39.452 Base-Backbone interact. energy: -0.050 local terms energy: -57.098838 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -10.534 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -148.071978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.071978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.651574 (E_RNA) where: Base-Base interactions energy: -108.348 where: short stacking energy: -43.356 Base-Backbone interact. energy: -0.136 local terms energy: -44.192411 where: bonds (distance) C4'-P energy: -3.769 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -4.025 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -91.635567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.635567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.967500 (E_RNA) where: Base-Base interactions energy: -55.138 where: short stacking energy: -18.092 Base-Backbone interact. energy: -0.751 local terms energy: -43.079032 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -4.745 flat angles P-C4'-P energy: -2.824 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -245.244513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.244513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.344762 (E_RNA) where: Base-Base interactions energy: -160.001 where: short stacking energy: -75.064 Base-Backbone interact. energy: -0.267 local terms energy: -85.077132 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -21.198 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -198.346150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.346150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.549036 (E_RNA) where: Base-Base interactions energy: -136.664 where: short stacking energy: -55.431 Base-Backbone interact. energy: -0.357 local terms energy: -66.039009 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -212.037050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.037050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.292564 (E_RNA) where: Base-Base interactions energy: -147.390 where: short stacking energy: -62.149 Base-Backbone interact. energy: -0.387 local terms energy: -66.706434 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -168.105960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.105960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.435034 (E_RNA) where: Base-Base interactions energy: -104.560 where: short stacking energy: -43.685 Base-Backbone interact. energy: -0.336 local terms energy: -73.409493 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -210.622076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.622076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.133572 (E_RNA) where: Base-Base interactions energy: -146.987 where: short stacking energy: -62.654 Base-Backbone interact. energy: -1.192 local terms energy: -62.954587 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -13.143 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: 7 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -162.882405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.882405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.877415 (E_RNA) where: Base-Base interactions energy: -104.942 where: short stacking energy: -39.333 Base-Backbone interact. energy: -0.041 local terms energy: -60.747163 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -134.662666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.662666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.416894 (E_RNA) where: Base-Base interactions energy: -88.538 where: short stacking energy: -36.654 Base-Backbone interact. energy: -0.252 local terms energy: -54.627225 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -10.392 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -119.209195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.209195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.420728 (E_RNA) where: Base-Base interactions energy: -77.576 where: short stacking energy: -26.361 Base-Backbone interact. energy: -0.610 local terms energy: -46.234646 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -10.761 flat angles C4'-P-C4' energy: -9.328 flat angles P-C4'-P energy: -3.383 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -241.801224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.801224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.025841 (E_RNA) where: Base-Base interactions energy: -164.871 where: short stacking energy: -73.335 Base-Backbone interact. energy: -0.364 local terms energy: -79.119503 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -22.077 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -193.131830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.131830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.304896 (E_RNA) where: Base-Base interactions energy: -136.745 where: short stacking energy: -57.814 Base-Backbone interact. energy: -0.021 local terms energy: -63.480887 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -9.716 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -14.550 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -211.011443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.011443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.361839 (E_RNA) where: Base-Base interactions energy: -142.828 where: short stacking energy: -60.411 Base-Backbone interact. energy: -0.429 local terms energy: -70.832386 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -17.400 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -185.492795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.492795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.547267 (E_RNA) where: Base-Base interactions energy: -129.859 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.384 local terms energy: -61.488147 where: bonds (distance) C4'-P energy: -8.116 bonds (distance) P-C4' energy: -9.784 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -200.107821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.107821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.222346 (E_RNA) where: Base-Base interactions energy: -133.494 where: short stacking energy: -53.485 Base-Backbone interact. energy: -1.356 local terms energy: -65.371728 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -176.969286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.969286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.543366 (E_RNA) where: Base-Base interactions energy: -123.037 where: short stacking energy: -41.481 Base-Backbone interact. energy: -0.177 local terms energy: -58.329012 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -9.745 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -117.644731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.644731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.671294 (E_RNA) where: Base-Base interactions energy: -78.204 where: short stacking energy: -23.204 Base-Backbone interact. energy: -0.495 local terms energy: -42.972552 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -5.577 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -132.845287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.845287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.315627 (E_RNA) where: Base-Base interactions energy: -84.125 where: short stacking energy: -32.480 Base-Backbone interact. energy: -0.269 local terms energy: -55.389997 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -253.021642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.021642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.169259 (E_RNA) where: Base-Base interactions energy: -162.455 where: short stacking energy: -71.905 Base-Backbone interact. energy: -0.355 local terms energy: -90.426797 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -212.706773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.706773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.751058 (E_RNA) where: Base-Base interactions energy: -144.472 where: short stacking energy: -56.238 Base-Backbone interact. energy: -0.325 local terms energy: -72.331040 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -204.945233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.945233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.707836 (E_RNA) where: Base-Base interactions energy: -131.707 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.082 local terms energy: -74.951585 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -194.597912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.597912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.355611 (E_RNA) where: Base-Base interactions energy: -122.472 where: short stacking energy: -43.007 Base-Backbone interact. energy: -1.014 local terms energy: -71.869059 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -10.724 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: 8 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -167.358554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.358554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.287517 (E_RNA) where: Base-Base interactions energy: -112.438 where: short stacking energy: -43.726 Base-Backbone interact. energy: -0.214 local terms energy: -59.950553 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -9.262 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -173.646724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.987576 (E_RNA) where: Base-Base interactions energy: -115.617 where: short stacking energy: -35.679 Base-Backbone interact. energy: -0.019 local terms energy: -65.516394 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -9.769 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -123.210286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.210286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.739435 (E_RNA) where: Base-Base interactions energy: -79.926 where: short stacking energy: -24.459 Base-Backbone interact. energy: -0.670 local terms energy: -45.142826 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -5.372 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -2.227 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -134.365783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.365783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.280318 (E_RNA) where: Base-Base interactions energy: -86.807 where: short stacking energy: -35.587 Base-Backbone interact. energy: 1.388 local terms energy: -55.911418 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -5.254 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -245.812613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.812613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.941958 (E_RNA) where: Base-Base interactions energy: -157.121 where: short stacking energy: -69.924 Base-Backbone interact. energy: -0.182 local terms energy: -89.103241 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.129 (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: 5 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -217.617747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.617747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.908400 (E_RNA) where: Base-Base interactions energy: -143.700 where: short stacking energy: -57.101 Base-Backbone interact. energy: -0.559 local terms energy: -75.079823 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -206.535073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.535073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.619479 (E_RNA) where: Base-Base interactions energy: -135.871 where: short stacking energy: -52.482 Base-Backbone interact. energy: -1.543 local terms energy: -69.205467 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -189.565094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.565094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.230361 (E_RNA) where: Base-Base interactions energy: -124.413 where: short stacking energy: -55.640 Base-Backbone interact. energy: 0.011 local terms energy: -74.828147 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -182.509654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.509654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.735515 (E_RNA) where: Base-Base interactions energy: -118.855 where: short stacking energy: -46.035 Base-Backbone interact. energy: -0.081 local terms energy: -67.018884 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -157.512682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.512682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.967856 (E_RNA) where: Base-Base interactions energy: -108.781 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.711 local terms energy: -53.174947 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -7.046 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -145.272886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.272886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.714799 (E_RNA) where: Base-Base interactions energy: -95.038 where: short stacking energy: -35.744 Base-Backbone interact. energy: 0.632 local terms energy: -59.815420 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -103.627090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.627090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.124685 (E_RNA) where: Base-Base interactions energy: -68.700 where: short stacking energy: -12.492 Base-Backbone interact. energy: -0.551 local terms energy: -36.873665 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: 1.799 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: 0.495 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -244.501995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.501995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.859640 (E_RNA) where: Base-Base interactions energy: -166.134 where: short stacking energy: -76.770 Base-Backbone interact. energy: -0.272 local terms energy: -79.043185 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -211.589398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.589398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.878252 (E_RNA) where: Base-Base interactions energy: -135.377 where: short stacking energy: -53.563 Base-Backbone interact. energy: -0.486 local terms energy: -78.204132 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -196.194355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.194355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.954552 (E_RNA) where: Base-Base interactions energy: -130.262 where: short stacking energy: -49.146 Base-Backbone interact. energy: -1.178 local terms energy: -66.514384 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -195.346284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.346284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.241291 (E_RNA) where: Base-Base interactions energy: -130.365 where: short stacking energy: -53.624 Base-Backbone interact. energy: 0.056 local terms energy: -69.165394 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -162.873777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.873777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.739408 (E_RNA) where: Base-Base interactions energy: -119.480 where: short stacking energy: -43.744 Base-Backbone interact. energy: -0.167 local terms energy: -51.337356 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -4.485 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -149.173497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.173497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.549873 (E_RNA) where: Base-Base interactions energy: -90.955 where: short stacking energy: -24.837 Base-Backbone interact. energy: -0.528 local terms energy: -62.439345 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -139.899125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.899125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.891256 (E_RNA) where: Base-Base interactions energy: -94.185 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.481 local terms energy: -51.225250 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 5.992 (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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -95.356369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.356369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.635047 (E_RNA) where: Base-Base interactions energy: -51.132 where: short stacking energy: -21.187 Base-Backbone interact. energy: -0.490 local terms energy: -52.144596 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -230.192536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.192536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.305284 (E_RNA) where: Base-Base interactions energy: -149.646 where: short stacking energy: -62.505 Base-Backbone interact. energy: -0.431 local terms energy: -80.228333 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -238.725034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.725034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.397157 (E_RNA) where: Base-Base interactions energy: -149.450 where: short stacking energy: -63.111 Base-Backbone interact. energy: -0.297 local terms energy: -89.665262 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -186.212517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.212517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.076000 (E_RNA) where: Base-Base interactions energy: -111.847 where: short stacking energy: -43.971 Base-Backbone interact. energy: -0.307 local terms energy: -79.104793 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -17.165 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -197.829018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.829018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.380006 (E_RNA) where: Base-Base interactions energy: -128.350 where: short stacking energy: -45.132 Base-Backbone interact. energy: -1.885 local terms energy: -68.144528 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -10.287 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: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -167.828457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.828457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.323232 (E_RNA) where: Base-Base interactions energy: -109.036 where: short stacking energy: -44.408 Base-Backbone interact. energy: 0.252 local terms energy: -64.384413 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -160.299450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.299450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.904298 (E_RNA) where: Base-Base interactions energy: -100.754 where: short stacking energy: -36.499 Base-Backbone interact. energy: -0.137 local terms energy: -63.220721 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -129.281042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.281042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.473183 (E_RNA) where: Base-Base interactions energy: -85.089 where: short stacking energy: -32.336 Base-Backbone interact. energy: -0.392 local terms energy: -49.991737 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -6.774 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -70.862317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.862317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.201384 (E_RNA) where: Base-Base interactions energy: -43.346 where: short stacking energy: -16.705 Base-Backbone interact. energy: -0.866 local terms energy: -36.989697 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -10.705 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -0.375 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -228.234390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.234390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.683099 (E_RNA) where: Base-Base interactions energy: -143.182 where: short stacking energy: -57.442 Base-Backbone interact. energy: -0.424 local terms energy: -85.076755 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -15.227 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: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -247.370068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.370068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.621002 (E_RNA) where: Base-Base interactions energy: -161.637 where: short stacking energy: -76.469 Base-Backbone interact. energy: -0.451 local terms energy: -86.418372 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -212.592451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.592451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.296864 (E_RNA) where: Base-Base interactions energy: -137.999 where: short stacking energy: -55.985 Base-Backbone interact. energy: -0.124 local terms energy: -78.302566 where: bonds (distance) C4'-P energy: -14.121 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -199.315916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.315916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.056555 (E_RNA) where: Base-Base interactions energy: -132.828 where: short stacking energy: -52.721 Base-Backbone interact. energy: 3.067 local terms energy: -70.296122 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -172.886907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.886907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.640581 (E_RNA) where: Base-Base interactions energy: -107.302 where: short stacking energy: -38.768 Base-Backbone interact. energy: -0.222 local terms energy: -68.117433 where: bonds (distance) C4'-P energy: -7.174 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -179.570109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.570109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.952953 (E_RNA) where: Base-Base interactions energy: -127.414 where: short stacking energy: -48.530 Base-Backbone interact. energy: -0.033 local terms energy: -55.662460 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -5.085 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -104.267957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.860998 (E_RNA) where: Base-Base interactions energy: -68.135 where: short stacking energy: -24.073 Base-Backbone interact. energy: 2.757 local terms energy: -48.176649 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -10.998 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -74.290036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.290036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.315104 (E_RNA) where: Base-Base interactions energy: -41.298 where: short stacking energy: -14.978 Base-Backbone interact. energy: -0.518 local terms energy: -49.499277 where: bonds (distance) C4'-P energy: -6.802 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 17.025 (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: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -259.387520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.387520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.942383 (E_RNA) where: Base-Base interactions energy: -161.793 where: short stacking energy: -73.312 Base-Backbone interact. energy: -0.239 local terms energy: -99.388123 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -210.043466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.043466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.128062 (E_RNA) where: Base-Base interactions energy: -145.339 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.595 local terms energy: -64.366063 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.085 (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: 220 Temperature: 1.028571 Total energy: -202.492572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.492572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.995510 (E_RNA) where: Base-Base interactions energy: -133.510 where: short stacking energy: -59.353 Base-Backbone interact. energy: -0.069 local terms energy: -70.416177 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -12.877 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -198.383598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.383598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.384189 (E_RNA) where: Base-Base interactions energy: -128.340 where: short stacking energy: -51.092 Base-Backbone interact. energy: -0.126 local terms energy: -71.356560 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -9.042 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -170.701532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.701532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.627546 (E_RNA) where: Base-Base interactions energy: -113.027 where: short stacking energy: -46.746 Base-Backbone interact. energy: -0.856 local terms energy: -64.555364 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -165.553575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.553575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.529655 (E_RNA) where: Base-Base interactions energy: -106.334 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.230 local terms energy: -60.966095 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 1.976 (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: 220 Temperature: 1.285714 Total energy: -124.052982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.052982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.648020 (E_RNA) where: Base-Base interactions energy: -87.005 where: short stacking energy: -32.670 Base-Backbone interact. energy: -0.130 local terms energy: -46.513260 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 9.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -78.505067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.505067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.208911 (E_RNA) where: Base-Base interactions energy: -54.420 where: short stacking energy: -21.549 Base-Backbone interact. energy: -0.261 local terms energy: -39.527887 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -5.330 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 15.704 (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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -253.537028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.537028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.711989 (E_RNA) where: Base-Base interactions energy: -162.271 where: short stacking energy: -74.966 Base-Backbone interact. energy: -0.279 local terms energy: -93.006662 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -221.712135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.712135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.312825 (E_RNA) where: Base-Base interactions energy: -150.400 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.462 local terms energy: -71.451476 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -209.107160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.107160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.492691 (E_RNA) where: Base-Base interactions energy: -140.809 where: short stacking energy: -53.480 Base-Backbone interact. energy: -1.564 local terms energy: -67.119234 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -203.569694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.569694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.678779 (E_RNA) where: Base-Base interactions energy: -137.793 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.586 local terms energy: -66.306511 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -182.257389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.257389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.101518 (E_RNA) where: Base-Base interactions energy: -114.244 where: short stacking energy: -48.440 Base-Backbone interact. energy: -0.141 local terms energy: -69.859404 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -172.361202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.361202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.588245 (E_RNA) where: Base-Base interactions energy: -118.594 where: short stacking energy: -33.904 Base-Backbone interact. energy: 1.769 local terms energy: -56.762772 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -7.180 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -120.803408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.803408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.186738 (E_RNA) where: Base-Base interactions energy: -75.108 where: short stacking energy: -21.036 Base-Backbone interact. energy: -0.280 local terms energy: -53.593667 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -9.247 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -111.006846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.006846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.947715 (E_RNA) where: Base-Base interactions energy: -58.535 where: short stacking energy: -21.675 Base-Backbone interact. energy: -0.435 local terms energy: -59.977528 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -0.735 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -261.614331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.614331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.766471 (E_RNA) where: Base-Base interactions energy: -171.744 where: short stacking energy: -83.251 Base-Backbone interact. energy: -0.214 local terms energy: -93.172814 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -208.071794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.071794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.587502 (E_RNA) where: Base-Base interactions energy: -140.144 where: short stacking energy: -55.590 Base-Backbone interact. energy: -0.507 local terms energy: -68.121559 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -219.318556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.318556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.740848 (E_RNA) where: Base-Base interactions energy: -141.041 where: short stacking energy: -52.126 Base-Backbone interact. energy: 0.020 local terms energy: -78.720119 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -15.854 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -210.243637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.243637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.635140 (E_RNA) where: Base-Base interactions energy: -137.810 where: short stacking energy: -55.675 Base-Backbone interact. energy: -0.096 local terms energy: -72.728696 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -166.365333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.365333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.925269 (E_RNA) where: Base-Base interactions energy: -110.565 where: short stacking energy: -37.781 Base-Backbone interact. energy: -0.372 local terms energy: -60.469251 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -160.584254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.584254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.151635 (E_RNA) where: Base-Base interactions energy: -102.810 where: short stacking energy: -32.252 Base-Backbone interact. energy: 1.158 local terms energy: -62.499507 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -9.041 Dist. restrs. and SS energy: 3.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -146.421464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.421464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.295106 (E_RNA) where: Base-Base interactions energy: -94.560 where: short stacking energy: -33.304 Base-Backbone interact. energy: -0.188 local terms energy: -61.452420 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -130.945269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.945269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.436677 (E_RNA) where: Base-Base interactions energy: -83.132 where: short stacking energy: -33.451 Base-Backbone interact. energy: 0.411 local terms energy: -54.020566 where: bonds (distance) C4'-P energy: -5.364 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -258.269232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.269232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.477845 (E_RNA) where: Base-Base interactions energy: -166.996 where: short stacking energy: -79.310 Base-Backbone interact. energy: -0.194 local terms energy: -91.704732 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.209 (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: 6 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -235.896618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.896618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.954208 (E_RNA) where: Base-Base interactions energy: -158.790 where: short stacking energy: -66.586 Base-Backbone interact. energy: 0.232 local terms energy: -77.395607 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -219.725484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.725484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.789834 (E_RNA) where: Base-Base interactions energy: -140.905 where: short stacking energy: -58.975 Base-Backbone interact. energy: -0.327 local terms energy: -78.557993 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -11.253 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: 223 Temperature: 1.092857 Total energy: -197.173039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.173039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.275882 (E_RNA) where: Base-Base interactions energy: -130.596 where: short stacking energy: -50.281 Base-Backbone interact. energy: -1.741 local terms energy: -64.938396 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -174.886700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.886700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.028772 (E_RNA) where: Base-Base interactions energy: -112.685 where: short stacking energy: -45.083 Base-Backbone interact. energy: -0.264 local terms energy: -71.079866 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 9.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -153.026566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.026566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.257394 (E_RNA) where: Base-Base interactions energy: -108.706 where: short stacking energy: -38.249 Base-Backbone interact. energy: -0.383 local terms energy: -53.015907 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -158.652855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.652855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.135098 (E_RNA) where: Base-Base interactions energy: -115.917 where: short stacking energy: -43.013 Base-Backbone interact. energy: -0.252 local terms energy: -50.393889 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -7.183 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -143.721958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.721958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.930319 (E_RNA) where: Base-Base interactions energy: -89.040 where: short stacking energy: -36.637 Base-Backbone interact. energy: -0.709 local terms energy: -58.180522 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -14.385 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: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -246.884947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.884947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.966440 (E_RNA) where: Base-Base interactions energy: -160.081 where: short stacking energy: -72.324 Base-Backbone interact. energy: -0.308 local terms energy: -87.883501 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -225.143999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.143999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.143999 (E_RNA) where: Base-Base interactions energy: -147.383 where: short stacking energy: -61.426 Base-Backbone interact. energy: -0.226 local terms energy: -78.035229 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.000 (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: 5 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -210.062434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.062434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.359964 (E_RNA) where: Base-Base interactions energy: -135.909 where: short stacking energy: -50.672 Base-Backbone interact. energy: -0.486 local terms energy: -73.964898 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -12.328 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: 4 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -201.159529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.159529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.243485 (E_RNA) where: Base-Base interactions energy: -130.772 where: short stacking energy: -50.646 Base-Backbone interact. energy: -0.990 local terms energy: -70.481148 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -12.221 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -166.333551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.333551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.900957 (E_RNA) where: Base-Base interactions energy: -111.382 where: short stacking energy: -36.957 Base-Backbone interact. energy: -0.314 local terms energy: -59.205165 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -164.910584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.910584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.605340 (E_RNA) where: Base-Base interactions energy: -110.672 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.421 local terms energy: -58.812153 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -10.190 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -12.908 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -149.281250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.281250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.707740 (E_RNA) where: Base-Base interactions energy: -85.783 where: short stacking energy: -29.097 Base-Backbone interact. energy: -0.540 local terms energy: -64.720455 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -9.578 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -132.870201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.870201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.129517 (E_RNA) where: Base-Base interactions energy: -85.718 where: short stacking energy: -19.865 Base-Backbone interact. energy: -0.180 local terms energy: -54.825158 where: bonds (distance) C4'-P energy: -11.227 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -251.730593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.730593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.076515 (E_RNA) where: Base-Base interactions energy: -164.071 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.346 local terms energy: -88.482476 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -217.715823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.715823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.669493 (E_RNA) where: Base-Base interactions energy: -142.976 where: short stacking energy: -65.646 Base-Backbone interact. energy: 0.878 local terms energy: -76.571558 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.954 (S_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: 225 Temperature: 1.028571 Total energy: -208.535864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.535864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.749385 (E_RNA) where: Base-Base interactions energy: -139.495 where: short stacking energy: -55.467 Base-Backbone interact. energy: 0.700 local terms energy: -70.954265 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -153.755926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.755926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.157481 (E_RNA) where: Base-Base interactions energy: -97.092 where: short stacking energy: -34.966 Base-Backbone interact. energy: 0.142 local terms energy: -62.206999 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 5.402 (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: 225 Temperature: 1.157143 Total energy: -195.294246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.294246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.591632 (E_RNA) where: Base-Base interactions energy: -125.642 where: short stacking energy: -50.103 Base-Backbone interact. energy: -1.323 local terms energy: -69.667293 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -13.640 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -164.365128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.365128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.951967 (E_RNA) where: Base-Base interactions energy: -101.959 where: short stacking energy: -38.169 Base-Backbone interact. energy: -0.328 local terms energy: -64.664921 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -10.159 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -181.340578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.340578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.654186 (E_RNA) where: Base-Base interactions energy: -116.447 where: short stacking energy: -51.324 Base-Backbone interact. energy: -0.234 local terms energy: -68.160450 where: bonds (distance) C4'-P energy: -7.367 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -124.528352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.528352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.830657 (E_RNA) where: Base-Base interactions energy: -91.289 where: short stacking energy: -27.668 Base-Backbone interact. energy: -0.184 local terms energy: -41.358378 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -8.938 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -251.893703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.893703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.990947 (E_RNA) where: Base-Base interactions energy: -166.834 where: short stacking energy: -78.271 Base-Backbone interact. energy: -0.280 local terms energy: -85.469421 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -219.311057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.311057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.590031 (E_RNA) where: Base-Base interactions energy: -153.164 where: short stacking energy: -64.074 Base-Backbone interact. energy: 0.693 local terms energy: -67.118336 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -16.813 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -219.325962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.325962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.527828 (E_RNA) where: Base-Base interactions energy: -140.647 where: short stacking energy: -47.441 Base-Backbone interact. energy: -0.323 local terms energy: -78.557478 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -146.765610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.765610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.867622 (E_RNA) where: Base-Base interactions energy: -94.082 where: short stacking energy: -29.335 Base-Backbone interact. energy: -0.423 local terms energy: -57.362786 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -180.553509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.553509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.760106 (E_RNA) where: Base-Base interactions energy: -117.399 where: short stacking energy: -51.609 Base-Backbone interact. energy: -0.677 local terms energy: -64.683976 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -186.375793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.375793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.810924 (E_RNA) where: Base-Base interactions energy: -129.115 where: short stacking energy: -45.507 Base-Backbone interact. energy: 0.397 local terms energy: -58.092798 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -12.358 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -161.094004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.842989 (E_RNA) where: Base-Base interactions energy: -104.376 where: short stacking energy: -45.154 Base-Backbone interact. energy: -0.081 local terms energy: -62.385617 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -13.151 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -10.114 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -148.902278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.902278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.529430 (E_RNA) where: Base-Base interactions energy: -103.345 where: short stacking energy: -21.767 Base-Backbone interact. energy: -0.084 local terms energy: -50.233568 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -4.300 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -251.483102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.483102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.650574 (E_RNA) where: Base-Base interactions energy: -167.746 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.209 local terms energy: -85.339296 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -229.070710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.070710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.130593 (E_RNA) where: Base-Base interactions energy: -143.010 where: short stacking energy: -57.387 Base-Backbone interact. energy: -0.209 local terms energy: -85.910985 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -223.085890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.085890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.157404 (E_RNA) where: Base-Base interactions energy: -151.539 where: short stacking energy: -58.871 Base-Backbone interact. energy: 0.265 local terms energy: -71.883913 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -213.859204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.859204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.114888 (E_RNA) where: Base-Base interactions energy: -145.184 where: short stacking energy: -64.002 Base-Backbone interact. energy: -0.763 local terms energy: -68.167700 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -148.901883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.901883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.462509 (E_RNA) where: Base-Base interactions energy: -94.003 where: short stacking energy: -37.250 Base-Backbone interact. energy: -0.404 local terms energy: -62.055569 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -168.382643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.382643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.941511 (E_RNA) where: Base-Base interactions energy: -113.218 where: short stacking energy: -48.186 Base-Backbone interact. energy: -0.153 local terms energy: -60.872393 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -158.095574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.095574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.423114 (E_RNA) where: Base-Base interactions energy: -104.955 where: short stacking energy: -43.291 Base-Backbone interact. energy: 0.646 local terms energy: -58.492459 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -120.963735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.963735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.746971 (E_RNA) where: Base-Base interactions energy: -84.914 where: short stacking energy: -30.398 Base-Backbone interact. energy: -0.040 local terms energy: -43.825061 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -7.029 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -249.836978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.836978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.262630 (E_RNA) where: Base-Base interactions energy: -164.314 where: short stacking energy: -80.484 Base-Backbone interact. energy: 1.252 local terms energy: -88.015137 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -214.463195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.463195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.598743 (E_RNA) where: Base-Base interactions energy: -142.008 where: short stacking energy: -54.139 Base-Backbone interact. energy: -0.512 local terms energy: -72.549948 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -224.068581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.068581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.096759 (E_RNA) where: Base-Base interactions energy: -146.498 where: short stacking energy: -60.011 Base-Backbone interact. energy: -0.395 local terms energy: -78.203797 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -221.445178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.445178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.215306 (E_RNA) where: Base-Base interactions energy: -142.580 where: short stacking energy: -61.562 Base-Backbone interact. energy: 0.018 local terms energy: -79.653192 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -182.922072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.922072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.263693 (E_RNA) where: Base-Base interactions energy: -124.840 where: short stacking energy: -45.860 Base-Backbone interact. energy: -0.148 local terms energy: -63.404775 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -7.952 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -142.437644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.437644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.459435 (E_RNA) where: Base-Base interactions energy: -98.404 where: short stacking energy: -33.326 Base-Backbone interact. energy: 0.837 local terms energy: -49.892101 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -9.846 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -166.857184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.857184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.018417 (E_RNA) where: Base-Base interactions energy: -105.718 where: short stacking energy: -38.290 Base-Backbone interact. energy: -1.185 local terms energy: -61.931896 where: bonds (distance) C4'-P energy: -11.612 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -119.435310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.435310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.553692 (E_RNA) where: Base-Base interactions energy: -74.023 where: short stacking energy: -34.039 Base-Backbone interact. energy: -0.118 local terms energy: -51.412321 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -4.710 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -242.280341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.280341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.968846 (E_RNA) where: Base-Base interactions energy: -161.641 where: short stacking energy: -76.456 Base-Backbone interact. energy: -0.263 local terms energy: -81.418703 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.689 (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: 3 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -222.436685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.436685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.653947 (E_RNA) where: Base-Base interactions energy: -145.370 where: short stacking energy: -60.110 Base-Backbone interact. energy: 3.516 local terms energy: -80.800771 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -211.395685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.395685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.500129 (E_RNA) where: Base-Base interactions energy: -142.901 where: short stacking energy: -57.099 Base-Backbone interact. energy: -0.388 local terms energy: -68.593851 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -12.028 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.104 (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: 6 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -213.099042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.099042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.357820 (E_RNA) where: Base-Base interactions energy: -142.253 where: short stacking energy: -61.593 Base-Backbone interact. energy: 0.522 local terms energy: -71.627510 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -8.856 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -169.301525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.301525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.863136 (E_RNA) where: Base-Base interactions energy: -107.931 where: short stacking energy: -44.240 Base-Backbone interact. energy: 0.012 local terms energy: -67.646432 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -187.887204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.887204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.858522 (E_RNA) where: Base-Base interactions energy: -126.096 where: short stacking energy: -44.173 Base-Backbone interact. energy: -1.872 local terms energy: -60.890603 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -10.141 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -101.991515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.991515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.336624 (E_RNA) where: Base-Base interactions energy: -66.510 where: short stacking energy: -22.089 Base-Backbone interact. energy: -0.391 local terms energy: -47.435464 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 12.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -112.147007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.147007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.212254 (E_RNA) where: Base-Base interactions energy: -72.854 where: short stacking energy: -20.382 Base-Backbone interact. energy: -0.340 local terms energy: -48.018173 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: 3.928 Dist. restrs. and SS energy: 9.065 (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: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -240.979896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.979896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.989709 (E_RNA) where: Base-Base interactions energy: -153.069 where: short stacking energy: -67.939 Base-Backbone interact. energy: -0.196 local terms energy: -87.724403 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -222.268012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.170870 (E_RNA) where: Base-Base interactions energy: -140.837 where: short stacking energy: -59.572 Base-Backbone interact. energy: -0.358 local terms energy: -81.975749 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -13.853 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: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -222.173047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.173047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.391942 (E_RNA) where: Base-Base interactions energy: -144.159 where: short stacking energy: -59.418 Base-Backbone interact. energy: 2.972 local terms energy: -81.205609 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -14.941 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: 230 Temperature: 1.092857 Total energy: -202.782740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.782740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.125128 (E_RNA) where: Base-Base interactions energy: -135.725 where: short stacking energy: -54.335 Base-Backbone interact. energy: -0.340 local terms energy: -67.059874 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -12.191 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -18.792 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -169.431253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.431253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.804684 (E_RNA) where: Base-Base interactions energy: -111.091 where: short stacking energy: -40.769 Base-Backbone interact. energy: -0.058 local terms energy: -61.656029 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -10.689 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -167.466103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.466103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.656828 (E_RNA) where: Base-Base interactions energy: -109.152 where: short stacking energy: -38.680 Base-Backbone interact. energy: -0.004 local terms energy: -62.225890 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -137.502172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.502172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.352390 (E_RNA) where: Base-Base interactions energy: -87.310 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.246 local terms energy: -55.796573 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -83.600612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.600612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.540855 (E_RNA) where: Base-Base interactions energy: -44.187 where: short stacking energy: -11.197 Base-Backbone interact. energy: -1.039 local terms energy: -46.314910 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: 3.891 Dist. restrs. and SS energy: 7.940 (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: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -253.015327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.015327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.858081 (E_RNA) where: Base-Base interactions energy: -162.697 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.252 local terms energy: -91.490507 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -227.754343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.754343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.457145 (E_RNA) where: Base-Base interactions energy: -151.651 where: short stacking energy: -61.178 Base-Backbone interact. energy: 1.842 local terms energy: -78.809218 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -212.559346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.559346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.163064 (E_RNA) where: Base-Base interactions energy: -135.648 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.040 local terms energy: -77.475235 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -15.906 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -174.980068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.980068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.107506 (E_RNA) where: Base-Base interactions energy: -121.259 where: short stacking energy: -39.008 Base-Backbone interact. energy: -0.107 local terms energy: -58.750258 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -213.919818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.919818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.029174 (E_RNA) where: Base-Base interactions energy: -146.773 where: short stacking energy: -57.579 Base-Backbone interact. energy: -0.139 local terms energy: -67.117685 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -149.304593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.304593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.682850 (E_RNA) where: Base-Base interactions energy: -95.841 where: short stacking energy: -31.240 Base-Backbone interact. energy: -0.053 local terms energy: -62.301679 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -168.147260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.147260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.954333 (E_RNA) where: Base-Base interactions energy: -101.534 where: short stacking energy: -39.094 Base-Backbone interact. energy: 1.619 local terms energy: -71.983128 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -74.005467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.005467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.293033 (E_RNA) where: Base-Base interactions energy: -42.904 where: short stacking energy: -10.679 Base-Backbone interact. energy: -0.474 local terms energy: -37.914797 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -11.530 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: 4.458 Dist. restrs. and SS energy: 7.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -253.540242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.540242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.578789 (E_RNA) where: Base-Base interactions energy: -164.270 where: short stacking energy: -74.948 Base-Backbone interact. energy: -0.357 local terms energy: -89.648969 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -222.175213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.175213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.317094 (E_RNA) where: Base-Base interactions energy: -146.474 where: short stacking energy: -58.456 Base-Backbone interact. energy: -0.205 local terms energy: -75.638610 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -11.197 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: 232 Temperature: 1.028571 Total energy: -208.811822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.811822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.667249 (E_RNA) where: Base-Base interactions energy: -140.843 where: short stacking energy: -56.313 Base-Backbone interact. energy: 2.170 local terms energy: -70.994429 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -176.584783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.584783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.626979 (E_RNA) where: Base-Base interactions energy: -116.310 where: short stacking energy: -50.967 Base-Backbone interact. energy: 0.321 local terms energy: -66.936275 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -174.145507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.145507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.816185 (E_RNA) where: Base-Base interactions energy: -119.622 where: short stacking energy: -38.209 Base-Backbone interact. energy: -0.484 local terms energy: -59.055259 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -10.842 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -192.212451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.212451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.883593 (E_RNA) where: Base-Base interactions energy: -127.395 where: short stacking energy: -47.810 Base-Backbone interact. energy: -0.421 local terms energy: -65.644026 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -10.402 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -105.645304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.645304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.181795 (E_RNA) where: Base-Base interactions energy: -69.608 where: short stacking energy: -15.437 Base-Backbone interact. energy: -0.456 local terms energy: -45.118340 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: 2.522 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -145.710132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.710132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.781158 (E_RNA) where: Base-Base interactions energy: -96.659 where: short stacking energy: -38.038 Base-Backbone interact. energy: -0.259 local terms energy: -57.090305 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -10.636 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -243.866727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.866727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.143123 (E_RNA) where: Base-Base interactions energy: -163.221 where: short stacking energy: -74.268 Base-Backbone interact. energy: -0.322 local terms energy: -80.600209 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -220.107346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.107346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.726495 (E_RNA) where: Base-Base interactions energy: -145.296 where: short stacking energy: -63.390 Base-Backbone interact. energy: 1.749 local terms energy: -78.020981 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -216.246664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.246664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.394100 (E_RNA) where: Base-Base interactions energy: -148.240 where: short stacking energy: -57.350 Base-Backbone interact. energy: -0.135 local terms energy: -69.882353 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -187.491619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.491619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.985635 (E_RNA) where: Base-Base interactions energy: -123.961 where: short stacking energy: -41.665 Base-Backbone interact. energy: -0.161 local terms energy: -68.903319 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 3.494 (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: 233 Temperature: 1.157143 Total energy: -180.408574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.408574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.116812 (E_RNA) where: Base-Base interactions energy: -117.053 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.021 local terms energy: -70.091038 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -189.328146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.328146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.839609 (E_RNA) where: Base-Base interactions energy: -127.451 where: short stacking energy: -47.547 Base-Backbone interact. energy: -0.491 local terms energy: -61.897797 where: bonds (distance) C4'-P energy: -5.090 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -110.162980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.162980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.266507 (E_RNA) where: Base-Base interactions energy: -77.080 where: short stacking energy: -28.279 Base-Backbone interact. energy: -0.213 local terms energy: -42.973394 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -1.522 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 10.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -145.863390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.863390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.193122 (E_RNA) where: Base-Base interactions energy: -100.908 where: short stacking energy: -40.202 Base-Backbone interact. energy: 1.324 local terms energy: -49.700239 where: bonds (distance) C4'-P energy: -4.357 bonds (distance) P-C4' energy: -11.108 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -250.752602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.752602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.800316 (E_RNA) where: Base-Base interactions energy: -162.801 where: short stacking energy: -73.122 Base-Backbone interact. energy: -0.288 local terms energy: -87.710682 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -212.865378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.865378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.479275 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.637 local terms energy: -70.587603 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -9.826 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -218.267866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.267866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.379763 (E_RNA) where: Base-Base interactions energy: -142.590 where: short stacking energy: -59.568 Base-Backbone interact. energy: -0.172 local terms energy: -76.282918 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -191.033521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.033521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.512354 (E_RNA) where: Base-Base interactions energy: -129.928 where: short stacking energy: -46.841 Base-Backbone interact. energy: 0.027 local terms energy: -65.825428 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -189.710459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.710459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.162523 (E_RNA) where: Base-Base interactions energy: -125.012 where: short stacking energy: -49.987 Base-Backbone interact. energy: -0.154 local terms energy: -64.996487 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -168.825573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.825573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.827924 (E_RNA) where: Base-Base interactions energy: -108.921 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.048 local terms energy: -63.546810 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -11.060 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -159.917094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.917094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.636842 (E_RNA) where: Base-Base interactions energy: -105.299 where: short stacking energy: -42.868 Base-Backbone interact. energy: 4.155 local terms energy: -64.912840 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -107.972377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.972377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.300185 (E_RNA) where: Base-Base interactions energy: -59.361 where: short stacking energy: -19.734 Base-Backbone interact. energy: -0.385 local terms energy: -56.554725 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -254.431789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.431789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.514104 (E_RNA) where: Base-Base interactions energy: -163.290 where: short stacking energy: -73.380 Base-Backbone interact. energy: -0.794 local terms energy: -90.429234 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -222.084206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.084206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.306183 (E_RNA) where: Base-Base interactions energy: -147.404 where: short stacking energy: -60.081 Base-Backbone interact. energy: -0.027 local terms energy: -75.670831 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -219.265333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.265333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.545166 (E_RNA) where: Base-Base interactions energy: -146.935 where: short stacking energy: -58.283 Base-Backbone interact. energy: -0.692 local terms energy: -73.349455 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -197.688923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.688923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.581252 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -54.142 Base-Backbone interact. energy: -0.299 local terms energy: -65.540005 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -10.339 Dist. restrs. and SS energy: 0.892 (S_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: 235 Temperature: 1.157143 Total energy: -177.487514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.487514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.788756 (E_RNA) where: Base-Base interactions energy: -117.180 where: short stacking energy: -50.972 Base-Backbone interact. energy: 1.076 local terms energy: -67.883709 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -147.998679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.998679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.278762 (E_RNA) where: Base-Base interactions energy: -97.673 where: short stacking energy: -41.348 Base-Backbone interact. energy: -0.027 local terms energy: -54.578764 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -146.831042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.831042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.904410 (E_RNA) where: Base-Base interactions energy: -93.029 where: short stacking energy: -27.998 Base-Backbone interact. energy: -0.156 local terms energy: -56.931040 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -121.427582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.427582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.014100 (E_RNA) where: Base-Base interactions energy: -76.819 where: short stacking energy: -24.316 Base-Backbone interact. energy: 0.555 local terms energy: -53.750287 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -254.087058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.087058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.148841 (E_RNA) where: Base-Base interactions energy: -167.156 where: short stacking energy: -75.799 Base-Backbone interact. energy: -0.286 local terms energy: -88.253752 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -220.778118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.778118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.075733 (E_RNA) where: Base-Base interactions energy: -144.670 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.042 local terms energy: -76.363827 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -15.457 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -207.949118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.949118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.030836 (E_RNA) where: Base-Base interactions energy: -142.754 where: short stacking energy: -55.907 Base-Backbone interact. energy: -0.248 local terms energy: -65.028543 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -12.463 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: 3 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -218.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.359660 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.602 local terms energy: -70.841863 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -157.119250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.119250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.805839 (E_RNA) where: Base-Base interactions energy: -99.067 where: short stacking energy: -34.696 Base-Backbone interact. energy: -0.230 local terms energy: -61.557043 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: 3.687 (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: 1 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -169.596960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.596960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.701433 (E_RNA) where: Base-Base interactions energy: -109.187 where: short stacking energy: -42.501 Base-Backbone interact. energy: -0.860 local terms energy: -64.324089 where: bonds (distance) C4'-P energy: -10.256 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -150.935918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.935918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.850593 (E_RNA) where: Base-Base interactions energy: -94.212 where: short stacking energy: -32.008 Base-Backbone interact. energy: 2.279 local terms energy: -61.411946 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -80.504103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.504103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.563961 (E_RNA) where: Base-Base interactions energy: -47.052 where: short stacking energy: -16.439 Base-Backbone interact. energy: -0.372 local terms energy: -48.139481 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 15.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -255.535838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.535838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.857554 (E_RNA) where: Base-Base interactions energy: -166.705 where: short stacking energy: -83.554 Base-Backbone interact. energy: -0.198 local terms energy: -89.606919 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -212.188358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.188358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.470020 (E_RNA) where: Base-Base interactions energy: -141.107 where: short stacking energy: -55.599 Base-Backbone interact. energy: -0.389 local terms energy: -70.974053 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -12.974 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: 237 Temperature: 1.028571 Total energy: -215.305156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.305156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.489240 (E_RNA) where: Base-Base interactions energy: -144.351 where: short stacking energy: -59.157 Base-Backbone interact. energy: 0.380 local terms energy: -73.299509 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -201.950701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.950701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.063947 (E_RNA) where: Base-Base interactions energy: -133.668 where: short stacking energy: -51.155 Base-Backbone interact. energy: -0.426 local terms energy: -68.616391 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -142.064222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.064222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.720580 (E_RNA) where: Base-Base interactions energy: -101.375 where: short stacking energy: -41.630 Base-Backbone interact. energy: -0.229 local terms energy: -44.116512 where: bonds (distance) C4'-P energy: -7.016 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -165.762678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.762678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.718374 (E_RNA) where: Base-Base interactions energy: -121.563 where: short stacking energy: -45.837 Base-Backbone interact. energy: -0.417 local terms energy: -52.300634 where: bonds (distance) C4'-P energy: -6.192 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 7.956 (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: 4 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -113.230020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.230020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.495449 (E_RNA) where: Base-Base interactions energy: -71.804 where: short stacking energy: -23.448 Base-Backbone interact. energy: -0.260 local terms energy: -48.430818 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -86.445019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.445019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.299329 (E_RNA) where: Base-Base interactions energy: -45.630 where: short stacking energy: -25.304 Base-Backbone interact. energy: -0.687 local terms energy: -47.982230 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -250.829795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.829795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.881321 (E_RNA) where: Base-Base interactions energy: -161.120 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.288 local terms energy: -90.519137 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -212.391000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.391000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.143566 (E_RNA) where: Base-Base interactions energy: -139.137 where: short stacking energy: -62.964 Base-Backbone interact. energy: 0.068 local terms energy: -74.996697 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -206.750042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.750042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.955892 (E_RNA) where: Base-Base interactions energy: -147.834 where: short stacking energy: -62.039 Base-Backbone interact. energy: -0.343 local terms energy: -61.536181 where: bonds (distance) C4'-P energy: -7.343 bonds (distance) P-C4' energy: -11.698 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.758 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -213.576887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.576887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.736596 (E_RNA) where: Base-Base interactions energy: -146.231 where: short stacking energy: -58.672 Base-Backbone interact. energy: 0.446 local terms energy: -67.951317 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -17.892 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: 238 Temperature: 1.157143 Total energy: -164.551686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.551686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.151839 (E_RNA) where: Base-Base interactions energy: -104.780 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.232 local terms energy: -65.139422 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -167.364136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.364136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.312587 (E_RNA) where: Base-Base interactions energy: -112.954 where: short stacking energy: -34.219 Base-Backbone interact. energy: -0.248 local terms energy: -57.110806 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -9.635 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -102.951403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.951403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.669745 (E_RNA) where: Base-Base interactions energy: -53.787 where: short stacking energy: -18.761 Base-Backbone interact. energy: -0.919 local terms energy: -62.963593 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -2.278 Dist. restrs. and SS energy: 14.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -93.615423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.615423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.714760 (E_RNA) where: Base-Base interactions energy: -53.092 where: short stacking energy: -26.100 Base-Backbone interact. energy: 1.131 local terms energy: -54.232471 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 12.099 (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: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -235.888762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.888762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.310034 (E_RNA) where: Base-Base interactions energy: -154.757 where: short stacking energy: -69.277 Base-Backbone interact. energy: -0.888 local terms energy: -81.166331 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -228.648574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.648574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.753763 (E_RNA) where: Base-Base interactions energy: -148.179 where: short stacking energy: -60.989 Base-Backbone interact. energy: -0.941 local terms energy: -79.653741 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -209.922891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.922891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.936635 (E_RNA) where: Base-Base interactions energy: -147.489 where: short stacking energy: -63.656 Base-Backbone interact. energy: -0.226 local terms energy: -63.221484 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -215.197502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.197502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.780860 (E_RNA) where: Base-Base interactions energy: -142.952 where: short stacking energy: -52.715 Base-Backbone interact. energy: -0.184 local terms energy: -72.743456 where: bonds (distance) C4'-P energy: -11.048 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -159.475201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.475201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.325021 (E_RNA) where: Base-Base interactions energy: -105.272 where: short stacking energy: -41.170 Base-Backbone interact. energy: -0.379 local terms energy: -58.673345 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 4.850 (S_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: 239 Temperature: 1.221429 Total energy: -164.786904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.786904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.697871 (E_RNA) where: Base-Base interactions energy: -105.710 where: short stacking energy: -26.315 Base-Backbone interact. energy: 0.066 local terms energy: -62.054634 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -11.956 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 2.911 (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: 8 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -125.041516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.041516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.398266 (E_RNA) where: Base-Base interactions energy: -78.375 where: short stacking energy: -23.073 Base-Backbone interact. energy: -1.430 local terms energy: -49.849498 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -93.572240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.572240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.203078 (E_RNA) where: Base-Base interactions energy: -62.138 where: short stacking energy: -24.218 Base-Backbone interact. energy: 1.767 local terms energy: -42.493784 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -7.072 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: 3.019 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -239.669073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.669073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.730853 (E_RNA) where: Base-Base interactions energy: -160.992 where: short stacking energy: -73.027 Base-Backbone interact. energy: -0.404 local terms energy: -80.757321 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -217.262441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.262441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.727666 (E_RNA) where: Base-Base interactions energy: -145.617 where: short stacking energy: -58.285 Base-Backbone interact. energy: -0.535 local terms energy: -73.885805 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -229.006239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.006239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.120964 (E_RNA) where: Base-Base interactions energy: -146.352 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.035 local terms energy: -82.733760 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -16.366 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: 240 Temperature: 1.092857 Total energy: -200.539843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.539843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.174865 (E_RNA) where: Base-Base interactions energy: -129.130 where: short stacking energy: -46.288 Base-Backbone interact. energy: -0.327 local terms energy: -71.770398 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -154.044782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.044782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.126858 (E_RNA) where: Base-Base interactions energy: -91.330 where: short stacking energy: -37.450 Base-Backbone interact. energy: 1.646 local terms energy: -66.442810 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 2.082 (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: 1 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -156.586886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.586886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.643058 (E_RNA) where: Base-Base interactions energy: -99.964 where: short stacking energy: -32.126 Base-Backbone interact. energy: 1.510 local terms energy: -62.276406 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 4.056 (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: 8 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -133.909529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.909529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.866140 (E_RNA) where: Base-Base interactions energy: -81.240 where: short stacking energy: -29.931 Base-Backbone interact. energy: 1.923 local terms energy: -58.548431 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 3.957 (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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -137.315849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.315849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.478680 (E_RNA) where: Base-Base interactions energy: -94.037 where: short stacking energy: -29.135 Base-Backbone interact. energy: -0.607 local terms energy: -46.834812 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -246.638168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.638168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.658915 (E_RNA) where: Base-Base interactions energy: -164.944 where: short stacking energy: -74.068 Base-Backbone interact. energy: -0.336 local terms energy: -81.378802 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -215.593885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.593885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.801482 (E_RNA) where: Base-Base interactions energy: -149.604 where: short stacking energy: -55.384 Base-Backbone interact. energy: 1.258 local terms energy: -67.480991 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -224.686204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.686204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.189836 (E_RNA) where: Base-Base interactions energy: -148.738 where: short stacking energy: -58.085 Base-Backbone interact. energy: -0.500 local terms energy: -78.261990 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -184.686002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.686002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.656075 (E_RNA) where: Base-Base interactions energy: -118.648 where: short stacking energy: -50.281 Base-Backbone interact. energy: -0.050 local terms energy: -70.417720 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -189.558117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.558117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.562989 (E_RNA) where: Base-Base interactions energy: -114.697 where: short stacking energy: -44.825 Base-Backbone interact. energy: -0.331 local terms energy: -75.534432 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -153.876630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.876630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.404260 (E_RNA) where: Base-Base interactions energy: -92.698 where: short stacking energy: -32.122 Base-Backbone interact. energy: -0.222 local terms energy: -66.483797 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -8.505 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: 8 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -130.460163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.460163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.824016 (E_RNA) where: Base-Base interactions energy: -68.721 where: short stacking energy: -25.694 Base-Backbone interact. energy: 0.358 local terms energy: -68.003865 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -125.850986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.850986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.914222 (E_RNA) where: Base-Base interactions energy: -91.140 where: short stacking energy: -19.444 Base-Backbone interact. energy: -0.511 local terms energy: -37.710389 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -9.564 flat angles C4'-P-C4' energy: -2.339 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -247.308342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.308342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.503400 (E_RNA) where: Base-Base interactions energy: -160.867 where: short stacking energy: -73.363 Base-Backbone interact. energy: -0.260 local terms energy: -86.591088 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -225.405154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.405154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.083281 (E_RNA) where: Base-Base interactions energy: -150.544 where: short stacking energy: -59.532 Base-Backbone interact. energy: -0.575 local terms energy: -75.011275 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -12.614 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -213.917243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.917243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.965668 (E_RNA) where: Base-Base interactions energy: -142.095 where: short stacking energy: -61.219 Base-Backbone interact. energy: -0.424 local terms energy: -73.253847 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -179.989284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.989284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.082891 (E_RNA) where: Base-Base interactions energy: -117.927 where: short stacking energy: -48.696 Base-Backbone interact. energy: -1.384 local terms energy: -64.771225 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -12.425 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -202.641475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.641475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.728725 (E_RNA) where: Base-Base interactions energy: -137.828 where: short stacking energy: -54.476 Base-Backbone interact. energy: -0.130 local terms energy: -64.925460 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: 0.087 (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: 1 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -150.075349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.075349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.801779 (E_RNA) where: Base-Base interactions energy: -104.500 where: short stacking energy: -43.236 Base-Backbone interact. energy: -0.209 local terms energy: -50.092621 where: bonds (distance) C4'-P energy: -8.753 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -8.830 flat angles P-C4'-P energy: -3.537 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 4.726 (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: 242 Temperature: 1.285714 Total energy: -142.965549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.965549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.874568 (E_RNA) where: Base-Base interactions energy: -86.530 where: short stacking energy: -37.985 Base-Backbone interact. energy: -0.850 local terms energy: -58.495291 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 2.909 (S_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: 242 Temperature: 1.350000 Total energy: -129.021976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.021976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.518745 (E_RNA) where: Base-Base interactions energy: -82.803 where: short stacking energy: -33.019 Base-Backbone interact. energy: -0.260 local terms energy: -55.792287 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -242.582078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.582078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.728564 (E_RNA) where: Base-Base interactions energy: -160.338 where: short stacking energy: -73.072 Base-Backbone interact. energy: -0.132 local terms energy: -83.139796 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -238.455952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.455952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.709583 (E_RNA) where: Base-Base interactions energy: -151.831 where: short stacking energy: -61.950 Base-Backbone interact. energy: 0.190 local terms energy: -87.132488 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -215.896384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.896384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.012742 (E_RNA) where: Base-Base interactions energy: -140.881 where: short stacking energy: -57.333 Base-Backbone interact. energy: -0.237 local terms energy: -75.626048 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -201.008076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.008076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.267759 (E_RNA) where: Base-Base interactions energy: -135.828 where: short stacking energy: -49.399 Base-Backbone interact. energy: -0.277 local terms energy: -65.163162 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -11.509 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -168.415058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.415058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.564753 (E_RNA) where: Base-Base interactions energy: -102.649 where: short stacking energy: -46.729 Base-Backbone interact. energy: -0.188 local terms energy: -73.728179 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -167.098228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.098228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.434378 (E_RNA) where: Base-Base interactions energy: -109.985 where: short stacking energy: -50.912 Base-Backbone interact. energy: -0.403 local terms energy: -59.629703 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -166.224703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.224703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.044254 (E_RNA) where: Base-Base interactions energy: -117.562 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.189 local terms energy: -55.318231 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 5.820 (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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -125.485170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.485170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.012559 (E_RNA) where: Base-Base interactions energy: -80.874 where: short stacking energy: -32.620 Base-Backbone interact. energy: -0.166 local terms energy: -54.877336 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -243.912079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.912079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.175489 (E_RNA) where: Base-Base interactions energy: -155.680 where: short stacking energy: -71.511 Base-Backbone interact. energy: -0.444 local terms energy: -88.088683 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -223.394763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.394763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.935222 (E_RNA) where: Base-Base interactions energy: -151.210 where: short stacking energy: -61.426 Base-Backbone interact. energy: -0.609 local terms energy: -72.116224 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -14.163 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: 244 Temperature: 1.028571 Total energy: -195.922599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.922599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.224758 (E_RNA) where: Base-Base interactions energy: -139.239 where: short stacking energy: -54.926 Base-Backbone interact. energy: -0.304 local terms energy: -57.158307 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -4.783 flat angles C4'-P-C4' energy: -10.076 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -12.072 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -198.849450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.849450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.604887 (E_RNA) where: Base-Base interactions energy: -131.671 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.376 local terms energy: -68.600051 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -189.259302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.259302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.723220 (E_RNA) where: Base-Base interactions energy: -120.335 where: short stacking energy: -51.273 Base-Backbone interact. energy: -0.733 local terms energy: -73.011262 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -172.330645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.330645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.198502 (E_RNA) where: Base-Base interactions energy: -107.562 where: short stacking energy: -50.175 Base-Backbone interact. energy: -0.071 local terms energy: -74.565035 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 9.868 (S_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: 244 Temperature: 1.285714 Total energy: -162.277376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.277376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.364389 (E_RNA) where: Base-Base interactions energy: -103.077 where: short stacking energy: -43.286 Base-Backbone interact. energy: -0.215 local terms energy: -65.072390 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -114.777789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.777789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.102683 (E_RNA) where: Base-Base interactions energy: -69.105 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.264 local terms energy: -53.754815 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 8.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -248.559941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.559941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.835037 (E_RNA) where: Base-Base interactions energy: -159.991 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.354 local terms energy: -88.502214 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -224.651123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.651123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.878430 (E_RNA) where: Base-Base interactions energy: -148.385 where: short stacking energy: -65.839 Base-Backbone interact. energy: -0.425 local terms energy: -76.068245 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -225.782256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.782256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.578671 (E_RNA) where: Base-Base interactions energy: -143.258 where: short stacking energy: -61.679 Base-Backbone interact. energy: -0.549 local terms energy: -82.771551 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -200.790109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.790109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.066348 (E_RNA) where: Base-Base interactions energy: -135.697 where: short stacking energy: -57.920 Base-Backbone interact. energy: -0.876 local terms energy: -67.237881 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -210.511417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.511417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.963175 (E_RNA) where: Base-Base interactions energy: -140.545 where: short stacking energy: -52.516 Base-Backbone interact. energy: -0.466 local terms energy: -72.869739 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.918 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -166.944226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.944226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.117952 (E_RNA) where: Base-Base interactions energy: -111.002 where: short stacking energy: -50.340 Base-Backbone interact. energy: -0.209 local terms energy: -61.906820 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 6.174 (S_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: 245 Temperature: 1.285714 Total energy: -153.416343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.416343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.288168 (E_RNA) where: Base-Base interactions energy: -99.243 where: short stacking energy: -51.156 Base-Backbone interact. energy: 0.781 local terms energy: -63.826078 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -3.108 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -98.625906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.625906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.134816 (E_RNA) where: Base-Base interactions energy: -60.135 where: short stacking energy: -22.820 Base-Backbone interact. energy: 0.671 local terms energy: -47.670531 where: bonds (distance) C4'-P energy: -7.762 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -6.820 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 8.509 (S_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: -250.476463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.476463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.057497 (E_RNA) where: Base-Base interactions energy: -158.533 where: short stacking energy: -71.173 Base-Backbone interact. energy: -0.274 local terms energy: -93.490178 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -223.346418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.346418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.661171 (E_RNA) where: Base-Base interactions energy: -136.507 where: short stacking energy: -60.949 Base-Backbone interact. energy: -0.193 local terms energy: -86.961593 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -217.783407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.783407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.191348 (E_RNA) where: Base-Base interactions energy: -143.644 where: short stacking energy: -61.872 Base-Backbone interact. energy: -0.047 local terms energy: -76.233946 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -216.827387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.827387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.560399 (E_RNA) where: Base-Base interactions energy: -140.692 where: short stacking energy: -53.249 Base-Backbone interact. energy: 0.297 local terms energy: -77.165057 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.733 (S_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: 246 Temperature: 1.157143 Total energy: -185.420616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.420616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.063048 (E_RNA) where: Base-Base interactions energy: -125.657 where: short stacking energy: -50.796 Base-Backbone interact. energy: -0.086 local terms energy: -63.320571 where: bonds (distance) C4'-P energy: -8.452 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -12.099 Dist. restrs. and SS energy: 3.642 (S_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: 246 Temperature: 1.221429 Total energy: -198.978922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.978922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.273565 (E_RNA) where: Base-Base interactions energy: -133.983 where: short stacking energy: -51.111 Base-Backbone interact. energy: -0.297 local terms energy: -65.934630 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -144.267390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.267390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.307420 (E_RNA) where: Base-Base interactions energy: -93.350 where: short stacking energy: -30.052 Base-Backbone interact. energy: -0.481 local terms energy: -54.476700 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -97.191634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.191634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.827451 (E_RNA) where: Base-Base interactions energy: -66.820 where: short stacking energy: -26.271 Base-Backbone interact. energy: -0.347 local terms energy: -43.045607 where: bonds (distance) C4'-P energy: -9.740 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -1.815 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -248.765672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.765672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.839585 (E_RNA) where: Base-Base interactions energy: -161.467 where: short stacking energy: -74.042 Base-Backbone interact. energy: -0.349 local terms energy: -88.194383 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -220.541686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.541686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.671017 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -60.797 Base-Backbone interact. energy: -0.534 local terms energy: -68.997970 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -193.854637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.854637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.158499 (E_RNA) where: Base-Base interactions energy: -130.743 where: short stacking energy: -56.575 Base-Backbone interact. energy: -0.756 local terms energy: -65.722812 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -10.833 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -197.642327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.642327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.977725 (E_RNA) where: Base-Base interactions energy: -137.174 where: short stacking energy: -49.287 Base-Backbone interact. energy: -0.061 local terms energy: -64.745690 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -212.505279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.505279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.609929 (E_RNA) where: Base-Base interactions energy: -138.712 where: short stacking energy: -55.304 Base-Backbone interact. energy: -0.352 local terms energy: -73.546317 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -158.544713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.544713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.848059 (E_RNA) where: Base-Base interactions energy: -101.899 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.009 local terms energy: -59.940092 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: 3.303 (S_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: 247 Temperature: 1.285714 Total energy: -174.409387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.409387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.719130 (E_RNA) where: Base-Base interactions energy: -121.556 where: short stacking energy: -49.041 Base-Backbone interact. energy: -0.509 local terms energy: -56.895070 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -6.414 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -99.062998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.062998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.053609 (E_RNA) where: Base-Base interactions energy: -60.038 where: short stacking energy: -18.554 Base-Backbone interact. energy: -0.942 local terms energy: -47.387932 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -9.810 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -0.709 Dist. restrs. and SS energy: 8.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -246.967087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.967087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.220260 (E_RNA) where: Base-Base interactions energy: -159.348 where: short stacking energy: -69.701 Base-Backbone interact. energy: -0.355 local terms energy: -88.864106 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -222.655818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.655818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.192805 (E_RNA) where: Base-Base interactions energy: -146.947 where: short stacking energy: -57.749 Base-Backbone interact. energy: -0.429 local terms energy: -75.817663 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -13.640 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -187.078344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.078344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.729921 (E_RNA) where: Base-Base interactions energy: -122.559 where: short stacking energy: -43.799 Base-Backbone interact. energy: 1.563 local terms energy: -70.614710 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -200.287077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.287077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.020518 (E_RNA) where: Base-Base interactions energy: -134.525 where: short stacking energy: -50.872 Base-Backbone interact. energy: -0.436 local terms energy: -66.955596 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -196.017966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.017966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.674304 (E_RNA) where: Base-Base interactions energy: -131.826 where: short stacking energy: -53.775 Base-Backbone interact. energy: -0.019 local terms energy: -64.829250 where: bonds (distance) C4'-P energy: -7.194 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -196.429510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.429510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.649085 (E_RNA) where: Base-Base interactions energy: -131.238 where: short stacking energy: -55.120 Base-Backbone interact. energy: 0.226 local terms energy: -72.291165 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -180.612214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.612214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.014722 (E_RNA) where: Base-Base interactions energy: -121.081 where: short stacking energy: -52.818 Base-Backbone interact. energy: 0.233 local terms energy: -63.416118 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -81.818511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.818511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.504410 (E_RNA) where: Base-Base interactions energy: -54.127 where: short stacking energy: -18.562 Base-Backbone interact. energy: 1.439 local terms energy: -37.359864 where: bonds (distance) C4'-P energy: -6.643 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: 4.267 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -244.593687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.593687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.087519 (E_RNA) where: Base-Base interactions energy: -153.760 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.296 local terms energy: -92.413597 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -222.755065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.755065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.784259 (E_RNA) where: Base-Base interactions energy: -145.569 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.332 local terms energy: -76.882938 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -180.109171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.109171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.923030 (E_RNA) where: Base-Base interactions energy: -116.208 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.048 local terms energy: -68.366057 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -210.049856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.049856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.058859 (E_RNA) where: Base-Base interactions energy: -135.626 where: short stacking energy: -54.558 Base-Backbone interact. energy: -0.758 local terms energy: -77.476827 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -182.357006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.357006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.678279 (E_RNA) where: Base-Base interactions energy: -131.191 where: short stacking energy: -46.852 Base-Backbone interact. energy: -0.136 local terms energy: -55.599464 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -5.454 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -198.480699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.480699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.068536 (E_RNA) where: Base-Base interactions energy: -134.678 where: short stacking energy: -55.925 Base-Backbone interact. energy: -0.473 local terms energy: -64.324967 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -185.448175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.448175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.119970 (E_RNA) where: Base-Base interactions energy: -136.330 where: short stacking energy: -53.980 Base-Backbone interact. energy: 0.520 local terms energy: -52.828852 where: bonds (distance) C4'-P energy: -9.545 bonds (distance) P-C4' energy: -8.052 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -95.641970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.641970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.553130 (E_RNA) where: Base-Base interactions energy: -71.755 where: short stacking energy: -28.740 Base-Backbone interact. energy: -0.323 local terms energy: -35.775440 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: 3.941 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -251.607847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.607847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.996307 (E_RNA) where: Base-Base interactions energy: -167.755 where: short stacking energy: -81.719 Base-Backbone interact. energy: -0.392 local terms energy: -83.848950 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -211.849071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.849071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.038899 (E_RNA) where: Base-Base interactions energy: -140.346 where: short stacking energy: -55.543 Base-Backbone interact. energy: -0.214 local terms energy: -71.479483 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -214.743334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.743334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.991411 (E_RNA) where: Base-Base interactions energy: -142.657 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.608 local terms energy: -71.726430 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -170.508736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.508736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.089272 (E_RNA) where: Base-Base interactions energy: -111.361 where: short stacking energy: -38.070 Base-Backbone interact. energy: 0.093 local terms energy: -61.820312 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -12.344 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -193.001580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.001580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.473800 (E_RNA) where: Base-Base interactions energy: -137.445 where: short stacking energy: -53.167 Base-Backbone interact. energy: -0.782 local terms energy: -57.226317 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -12.404 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.980 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -196.313335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.313335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.593189 (E_RNA) where: Base-Base interactions energy: -134.357 where: short stacking energy: -56.861 Base-Backbone interact. energy: -0.097 local terms energy: -65.116604 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -187.214536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.214536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.056358 (E_RNA) where: Base-Base interactions energy: -122.233 where: short stacking energy: -47.111 Base-Backbone interact. energy: -0.270 local terms energy: -65.554189 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -92.997448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.997448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.936948 (E_RNA) where: Base-Base interactions energy: -51.001 where: short stacking energy: -15.233 Base-Backbone interact. energy: -0.669 local terms energy: -51.267600 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -9.257 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -2.283 Dist. restrs. and SS energy: 9.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -251.704145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.704145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.855535 (E_RNA) where: Base-Base interactions energy: -171.214 where: short stacking energy: -80.963 Base-Backbone interact. energy: -0.337 local terms energy: -80.579987 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.151 (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: 4 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -228.520081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.520081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.926628 (E_RNA) where: Base-Base interactions energy: -152.522 where: short stacking energy: -63.301 Base-Backbone interact. energy: -0.663 local terms energy: -75.869472 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -215.902282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.902282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.507364 (E_RNA) where: Base-Base interactions energy: -142.495 where: short stacking energy: -63.480 Base-Backbone interact. energy: -0.374 local terms energy: -73.637864 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -216.164630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.164630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.334541 (E_RNA) where: Base-Base interactions energy: -146.394 where: short stacking energy: -58.279 Base-Backbone interact. energy: -0.765 local terms energy: -69.175746 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -173.818095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.818095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.133091 (E_RNA) where: Base-Base interactions energy: -116.715 where: short stacking energy: -39.499 Base-Backbone interact. energy: -0.070 local terms energy: -60.489337 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -192.804417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.804417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.045522 (E_RNA) where: Base-Base interactions energy: -126.357 where: short stacking energy: -46.744 Base-Backbone interact. energy: 1.121 local terms energy: -68.053309 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -168.156493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.156493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.204709 (E_RNA) where: Base-Base interactions energy: -110.469 where: short stacking energy: -41.012 Base-Backbone interact. energy: -0.026 local terms energy: -60.546269 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -6.978 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -119.560342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.560342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.777044 (E_RNA) where: Base-Base interactions energy: -80.754 where: short stacking energy: -27.427 Base-Backbone interact. energy: -0.093 local terms energy: -51.489582 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 12.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -245.237675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.237675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.603236 (E_RNA) where: Base-Base interactions energy: -157.315 where: short stacking energy: -73.840 Base-Backbone interact. energy: -0.247 local terms energy: -88.773886 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -218.859741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.859741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.177004 (E_RNA) where: Base-Base interactions energy: -146.790 where: short stacking energy: -59.891 Base-Backbone interact. energy: -0.218 local terms energy: -73.511628 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -10.149 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 1.317 (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: 5 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -211.083507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.083507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.325335 (E_RNA) where: Base-Base interactions energy: -136.230 where: short stacking energy: -52.389 Base-Backbone interact. energy: -0.273 local terms energy: -74.822846 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -211.652533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.652533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.885494 (E_RNA) where: Base-Base interactions energy: -145.786 where: short stacking energy: -59.518 Base-Backbone interact. energy: -0.748 local terms energy: -65.350684 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -186.278157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.278157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.220983 (E_RNA) where: Base-Base interactions energy: -127.666 where: short stacking energy: -45.368 Base-Backbone interact. energy: -0.216 local terms energy: -64.067642 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -12.439 Dist. restrs. and SS energy: 3.943 (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: 6 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -187.011959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.011959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.040031 (E_RNA) where: Base-Base interactions energy: -121.809 where: short stacking energy: -41.281 Base-Backbone interact. energy: -0.485 local terms energy: -64.746116 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -153.237059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.237059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.946477 (E_RNA) where: Base-Base interactions energy: -107.485 where: short stacking energy: -40.143 Base-Backbone interact. energy: 1.099 local terms energy: -50.618760 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -9.324 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -106.533967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.533967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.392951 (E_RNA) where: Base-Base interactions energy: -78.218 where: short stacking energy: -19.595 Base-Backbone interact. energy: -0.224 local terms energy: -36.004265 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -2.818 tors. eta vs tors. theta energy: 1.938 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -253.670568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.670568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.182410 (E_RNA) where: Base-Base interactions energy: -163.396 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.218 local terms energy: -91.305269 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -220.137752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.137752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.200978 (E_RNA) where: Base-Base interactions energy: -147.311 where: short stacking energy: -55.346 Base-Backbone interact. energy: -0.664 local terms energy: -72.226059 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -13.932 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: 253 Temperature: 1.028571 Total energy: -213.330336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.330336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.909701 (E_RNA) where: Base-Base interactions energy: -143.061 where: short stacking energy: -57.875 Base-Backbone interact. energy: -0.269 local terms energy: -70.579785 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -204.657923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.657923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.349269 (E_RNA) where: Base-Base interactions energy: -128.854 where: short stacking energy: -49.017 Base-Backbone interact. energy: -0.212 local terms energy: -78.417275 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -211.704986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.704986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.956326 (E_RNA) where: Base-Base interactions energy: -132.229 where: short stacking energy: -52.432 Base-Backbone interact. energy: 0.197 local terms energy: -79.924470 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -192.027803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.027803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.433473 (E_RNA) where: Base-Base interactions energy: -128.831 where: short stacking energy: -53.266 Base-Backbone interact. energy: 0.235 local terms energy: -63.837676 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -160.616326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.616326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.916529 (E_RNA) where: Base-Base interactions energy: -111.010 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.031 local terms energy: -53.711448 where: bonds (distance) C4'-P energy: -8.544 bonds (distance) P-C4' energy: -10.132 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -102.147157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.147157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.141368 (E_RNA) where: Base-Base interactions energy: -66.061 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.332 local terms energy: -45.938247 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -240.119468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.119468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.532069 (E_RNA) where: Base-Base interactions energy: -156.511 where: short stacking energy: -68.632 Base-Backbone interact. energy: -0.099 local terms energy: -89.069396 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -211.033635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.033635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.473983 (E_RNA) where: Base-Base interactions energy: -143.875 where: short stacking energy: -53.649 Base-Backbone interact. energy: -0.776 local terms energy: -66.823753 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -14.656 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: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -214.673625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.673625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.434431 (E_RNA) where: Base-Base interactions energy: -139.556 where: short stacking energy: -55.521 Base-Backbone interact. energy: -0.534 local terms energy: -75.442851 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -191.095588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.095588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.074796 (E_RNA) where: Base-Base interactions energy: -126.033 where: short stacking energy: -47.989 Base-Backbone interact. energy: -0.026 local terms energy: -68.593791 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -208.336793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.336793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.144267 (E_RNA) where: Base-Base interactions energy: -138.321 where: short stacking energy: -58.214 Base-Backbone interact. energy: 0.583 local terms energy: -71.405920 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -210.682981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.048533 (E_RNA) where: Base-Base interactions energy: -132.775 where: short stacking energy: -50.779 Base-Backbone interact. energy: -0.041 local terms energy: -78.232070 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -187.608308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.608308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.446001 (E_RNA) where: Base-Base interactions energy: -133.899 where: short stacking energy: -57.061 Base-Backbone interact. energy: -0.071 local terms energy: -55.184799 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: 1.889 tors. eta vs tors. theta energy: -10.239 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -107.707346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.707346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.658389 (E_RNA) where: Base-Base interactions energy: -61.114 where: short stacking energy: -22.524 Base-Backbone interact. energy: 0.266 local terms energy: -56.746995 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -1.921 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.936 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -235.595131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.595131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.913192 (E_RNA) where: Base-Base interactions energy: -151.594 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.052 local terms energy: -87.199233 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -18.587 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.932 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -219.954308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.954308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.272924 (E_RNA) where: Base-Base interactions energy: -138.960 where: short stacking energy: -50.032 Base-Backbone interact. energy: 0.303 local terms energy: -82.209428 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -209.756989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.756989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.921842 (E_RNA) where: Base-Base interactions energy: -140.251 where: short stacking energy: -55.763 Base-Backbone interact. energy: -0.052 local terms energy: -69.618394 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -218.945667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.945667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.418246 (E_RNA) where: Base-Base interactions energy: -145.492 where: short stacking energy: -61.764 Base-Backbone interact. energy: -1.273 local terms energy: -72.652921 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -14.346 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -170.324657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.324657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.997557 (E_RNA) where: Base-Base interactions energy: -112.197 where: short stacking energy: -47.986 Base-Backbone interact. energy: -0.320 local terms energy: -62.480741 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -181.242617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.242617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692167 (E_RNA) where: Base-Base interactions energy: -113.272 where: short stacking energy: -40.753 Base-Backbone interact. energy: -0.154 local terms energy: -69.266146 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -8.489 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -188.904910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.904910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.454668 (E_RNA) where: Base-Base interactions energy: -121.689 where: short stacking energy: -59.902 Base-Backbone interact. energy: -0.581 local terms energy: -67.185027 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -3.186 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -93.036384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.036384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.616302 (E_RNA) where: Base-Base interactions energy: -55.091 where: short stacking energy: -12.008 Base-Backbone interact. energy: -0.412 local terms energy: -51.350431 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -11.889 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -245.974596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.974596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.121212 (E_RNA) where: Base-Base interactions energy: -158.786 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.274 local terms energy: -87.875906 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -221.864859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.864859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.027975 (E_RNA) where: Base-Base interactions energy: -153.793 where: short stacking energy: -61.141 Base-Backbone interact. energy: -1.174 local terms energy: -68.202286 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -210.752719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.752719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.140508 (E_RNA) where: Base-Base interactions energy: -146.750 where: short stacking energy: -61.993 Base-Backbone interact. energy: -0.757 local terms energy: -63.634234 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -213.891946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.891946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.058655 (E_RNA) where: Base-Base interactions energy: -142.427 where: short stacking energy: -60.906 Base-Backbone interact. energy: -0.369 local terms energy: -71.663070 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 0.167 (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: 1 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -173.194163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.194163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.774360 (E_RNA) where: Base-Base interactions energy: -101.349 where: short stacking energy: -45.793 Base-Backbone interact. energy: -0.237 local terms energy: -75.973753 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -175.196874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.196874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.224552 (E_RNA) where: Base-Base interactions energy: -110.950 where: short stacking energy: -40.569 Base-Backbone interact. energy: -0.207 local terms energy: -67.112934 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -176.659872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.659872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.230068 (E_RNA) where: Base-Base interactions energy: -131.288 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.546 local terms energy: -46.439015 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -109.169443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.169443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.640599 (E_RNA) where: Base-Base interactions energy: -69.468 where: short stacking energy: -22.645 Base-Backbone interact. energy: 1.447 local terms energy: -47.996808 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: 2.812 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -243.898140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.898140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.664076 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -74.538 Base-Backbone interact. energy: -0.416 local terms energy: -83.197361 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -203.993927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.993927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.713063 (E_RNA) where: Base-Base interactions energy: -130.749 where: short stacking energy: -55.098 Base-Backbone interact. energy: 0.212 local terms energy: -74.176468 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -12.745 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -214.022394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.022394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.053145 (E_RNA) where: Base-Base interactions energy: -144.059 where: short stacking energy: -55.558 Base-Backbone interact. energy: -0.743 local terms energy: -69.461721 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -11.437 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -192.994540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.994540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.890316 (E_RNA) where: Base-Base interactions energy: -130.537 where: short stacking energy: -50.736 Base-Backbone interact. energy: -0.274 local terms energy: -63.471492 where: bonds (distance) C4'-P energy: -11.750 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -200.962544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.962544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.046956 (E_RNA) where: Base-Base interactions energy: -128.398 where: short stacking energy: -45.903 Base-Backbone interact. energy: -0.298 local terms energy: -72.351001 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -190.678756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.678756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.314789 (E_RNA) where: Base-Base interactions energy: -128.657 where: short stacking energy: -43.209 Base-Backbone interact. energy: -0.581 local terms energy: -64.700177 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -10.317 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -164.876928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.876928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.985578 (E_RNA) where: Base-Base interactions energy: -109.206 where: short stacking energy: -44.734 Base-Backbone interact. energy: 4.106 local terms energy: -66.207558 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -119.068126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.068126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.556792 (E_RNA) where: Base-Base interactions energy: -73.540 where: short stacking energy: -25.627 Base-Backbone interact. energy: -0.481 local terms energy: -53.535085 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -243.541639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.541639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.361339 (E_RNA) where: Base-Base interactions energy: -167.187 where: short stacking energy: -74.627 Base-Backbone interact. energy: -0.454 local terms energy: -78.651497 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -203.821565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.821565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.167828 (E_RNA) where: Base-Base interactions energy: -127.977 where: short stacking energy: -44.906 Base-Backbone interact. energy: -0.775 local terms energy: -75.415806 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -197.806057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.806057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.123350 (E_RNA) where: Base-Base interactions energy: -135.255 where: short stacking energy: -54.761 Base-Backbone interact. energy: -0.050 local terms energy: -62.857916 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -209.808876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.808876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.191264 (E_RNA) where: Base-Base interactions energy: -136.628 where: short stacking energy: -57.460 Base-Backbone interact. energy: -0.745 local terms energy: -72.817956 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -11.654 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: 5 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -188.100325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.100325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.612320 (E_RNA) where: Base-Base interactions energy: -126.198 where: short stacking energy: -47.215 Base-Backbone interact. energy: -0.431 local terms energy: -61.983690 where: bonds (distance) C4'-P energy: -7.123 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -11.303 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: 258 Temperature: 1.221429 Total energy: -179.007955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.007955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.420787 (E_RNA) where: Base-Base interactions energy: -116.442 where: short stacking energy: -43.734 Base-Backbone interact. energy: -0.610 local terms energy: -63.369107 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -6.946 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -9.098 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: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -162.191340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.191340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.634507 (E_RNA) where: Base-Base interactions energy: -109.684 where: short stacking energy: -48.694 Base-Backbone interact. energy: -0.639 local terms energy: -57.563153 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -83.435589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.435589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.898890 (E_RNA) where: Base-Base interactions energy: -59.806 where: short stacking energy: -23.600 Base-Backbone interact. energy: -0.074 local terms energy: -36.023692 where: bonds (distance) C4'-P energy: -7.209 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -1.585 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -240.111104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.111104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.454907 (E_RNA) where: Base-Base interactions energy: -161.851 where: short stacking energy: -69.592 Base-Backbone interact. energy: -0.235 local terms energy: -78.745474 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -19.896 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -215.799785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.799785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.895521 (E_RNA) where: Base-Base interactions energy: -140.361 where: short stacking energy: -50.374 Base-Backbone interact. energy: 0.439 local terms energy: -75.973542 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -201.393832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.393832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.459914 (E_RNA) where: Base-Base interactions energy: -136.899 where: short stacking energy: -60.116 Base-Backbone interact. energy: -0.219 local terms energy: -66.373465 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -185.185479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.185479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.005312 (E_RNA) where: Base-Base interactions energy: -122.844 where: short stacking energy: -42.621 Base-Backbone interact. energy: 0.815 local terms energy: -63.975903 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -7.308 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -202.291256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.291256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.355407 (E_RNA) where: Base-Base interactions energy: -133.235 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.981 local terms energy: -68.138911 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -10.326 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -180.079361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.079361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.533913 (E_RNA) where: Base-Base interactions energy: -123.479 where: short stacking energy: -52.969 Base-Backbone interact. energy: -0.106 local terms energy: -61.948639 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -159.499611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.499611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.007736 (E_RNA) where: Base-Base interactions energy: -113.951 where: short stacking energy: -40.575 Base-Backbone interact. energy: -0.517 local terms energy: -48.540293 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -5.792 flat angles C4'-P-C4' energy: -5.300 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -95.336853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.336853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.258653 (E_RNA) where: Base-Base interactions energy: -52.487 where: short stacking energy: -13.533 Base-Backbone interact. energy: -0.109 local terms energy: -50.662245 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 7.922 (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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -245.918461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.918461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.118302 (E_RNA) where: Base-Base interactions energy: -164.192 where: short stacking energy: -71.907 Base-Backbone interact. energy: -0.253 local terms energy: -81.672605 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -19.081 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: 260 Temperature: 0.964286 Total energy: -218.529839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.529839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.352458 (E_RNA) where: Base-Base interactions energy: -139.184 where: short stacking energy: -64.124 Base-Backbone interact. energy: 0.403 local terms energy: -82.570812 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 2.823 (S_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: 260 Temperature: 1.028571 Total energy: -199.956973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.956973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.062564 (E_RNA) where: Base-Base interactions energy: -132.853 where: short stacking energy: -56.003 Base-Backbone interact. energy: 0.371 local terms energy: -68.580632 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -205.098852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.098852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.299953 (E_RNA) where: Base-Base interactions energy: -129.734 where: short stacking energy: -53.024 Base-Backbone interact. energy: -0.332 local terms energy: -75.233783 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -196.843084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.843084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.104066 (E_RNA) where: Base-Base interactions energy: -135.518 where: short stacking energy: -50.403 Base-Backbone interact. energy: 1.225 local terms energy: -63.768206 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -183.833641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.833641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.252225 (E_RNA) where: Base-Base interactions energy: -114.729 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.161 local terms energy: -74.361398 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -13.392 Dist. restrs. and SS energy: 5.419 (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: 3 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -177.635745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.635745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.652036 (E_RNA) where: Base-Base interactions energy: -120.748 where: short stacking energy: -49.116 Base-Backbone interact. energy: 1.624 local terms energy: -59.528445 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -2.852 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -108.596038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.596038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.203718 (E_RNA) where: Base-Base interactions energy: -78.111 where: short stacking energy: -27.213 Base-Backbone interact. energy: 0.225 local terms energy: -42.317726 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -2.074 Dist. restrs. and SS energy: 11.608 (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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -237.239596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.239596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.500573 (E_RNA) where: Base-Base interactions energy: -150.213 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.273 local terms energy: -87.332230 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -224.374512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.374512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.393290 (E_RNA) where: Base-Base interactions energy: -144.385 where: short stacking energy: -59.469 Base-Backbone interact. energy: -0.201 local terms energy: -79.807257 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -194.849925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.849925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.445260 (E_RNA) where: Base-Base interactions energy: -134.826 where: short stacking energy: -54.938 Base-Backbone interact. energy: -0.160 local terms energy: -60.459313 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -10.940 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -188.592225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.592225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.502235 (E_RNA) where: Base-Base interactions energy: -125.607 where: short stacking energy: -46.084 Base-Backbone interact. energy: -0.452 local terms energy: -63.442602 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -201.301283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.301283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.649406 (E_RNA) where: Base-Base interactions energy: -138.672 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.314 local terms energy: -62.662844 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -172.967583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.967583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.359744 (E_RNA) where: Base-Base interactions energy: -109.246 where: short stacking energy: -39.523 Base-Backbone interact. energy: 0.510 local terms energy: -66.698201 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -153.107681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.107681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.593784 (E_RNA) where: Base-Base interactions energy: -98.202 where: short stacking energy: -49.541 Base-Backbone interact. energy: -0.463 local terms energy: -62.929286 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 8.486 (S_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: 261 Temperature: 1.350000 Total energy: -121.131756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.131756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.565573 (E_RNA) where: Base-Base interactions energy: -83.247 where: short stacking energy: -17.686 Base-Backbone interact. energy: 0.018 local terms energy: -46.336437 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -10.260 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -2.505 Dist. restrs. and SS energy: 8.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -226.188102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.188102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.329050 (E_RNA) where: Base-Base interactions energy: -144.407 where: short stacking energy: -57.683 Base-Backbone interact. energy: 1.297 local terms energy: -83.219518 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -229.779128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.779128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.811153 (E_RNA) where: Base-Base interactions energy: -151.980 where: short stacking energy: -66.472 Base-Backbone interact. energy: -0.163 local terms energy: -77.700603 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -199.793748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.793748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.440662 (E_RNA) where: Base-Base interactions energy: -134.871 where: short stacking energy: -60.562 Base-Backbone interact. energy: -0.014 local terms energy: -65.555402 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -11.823 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: 4 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -211.807577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.807577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.883394 (E_RNA) where: Base-Base interactions energy: -136.028 where: short stacking energy: -56.528 Base-Backbone interact. energy: -0.230 local terms energy: -75.667226 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -158.703904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.703904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.606500 (E_RNA) where: Base-Base interactions energy: -109.051 where: short stacking energy: -34.074 Base-Backbone interact. energy: -0.193 local terms energy: -51.709786 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -197.200338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.200338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.349925 (E_RNA) where: Base-Base interactions energy: -130.681 where: short stacking energy: -56.565 Base-Backbone interact. energy: -0.088 local terms energy: -66.580479 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -136.888539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.888539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.088722 (E_RNA) where: Base-Base interactions energy: -82.320 where: short stacking energy: -44.448 Base-Backbone interact. energy: -0.100 local terms energy: -68.865543 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 13.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -148.939529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.939529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.502212 (E_RNA) where: Base-Base interactions energy: -94.440 where: short stacking energy: -38.721 Base-Backbone interact. energy: 0.478 local terms energy: -64.862703 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 9.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -230.916149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.916149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.023699 (E_RNA) where: Base-Base interactions energy: -148.191 where: short stacking energy: -63.403 Base-Backbone interact. energy: -0.194 local terms energy: -82.638275 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -19.613 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: 263 Temperature: 0.964286 Total energy: -230.935979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.935979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.044678 (E_RNA) where: Base-Base interactions energy: -148.134 where: short stacking energy: -65.527 Base-Backbone interact. energy: -0.290 local terms energy: -83.588089 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -189.915873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.915873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.758794 (E_RNA) where: Base-Base interactions energy: -129.481 where: short stacking energy: -55.177 Base-Backbone interact. energy: 1.045 local terms energy: -62.323364 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -12.022 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -176.822320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.822320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.823957 (E_RNA) where: Base-Base interactions energy: -107.752 where: short stacking energy: -35.850 Base-Backbone interact. energy: -0.965 local terms energy: -70.846710 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -203.820384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.820384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.028482 (E_RNA) where: Base-Base interactions energy: -133.094 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.470 local terms energy: -70.464244 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -211.688403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.688403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.905519 (E_RNA) where: Base-Base interactions energy: -137.611 where: short stacking energy: -60.616 Base-Backbone interact. energy: -0.216 local terms energy: -74.078523 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -130.293986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.293986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.189360 (E_RNA) where: Base-Base interactions energy: -81.856 where: short stacking energy: -26.099 Base-Backbone interact. energy: 1.371 local terms energy: -54.704030 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -2.683 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -164.245202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.245202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.497349 (E_RNA) where: Base-Base interactions energy: -110.707 where: short stacking energy: -46.770 Base-Backbone interact. energy: 1.120 local terms energy: -57.911046 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -11.116 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -248.775906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.775906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.079527 (E_RNA) where: Base-Base interactions energy: -165.766 where: short stacking energy: -74.517 Base-Backbone interact. energy: -0.302 local terms energy: -83.011300 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -213.509620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.509620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.765719 (E_RNA) where: Base-Base interactions energy: -135.107 where: short stacking energy: -50.134 Base-Backbone interact. energy: -0.342 local terms energy: -78.317097 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -192.255992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.255992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.000453 (E_RNA) where: Base-Base interactions energy: -118.685 where: short stacking energy: -47.632 Base-Backbone interact. energy: 2.311 local terms energy: -77.626868 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -175.815048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.815048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.054099 (E_RNA) where: Base-Base interactions energy: -112.451 where: short stacking energy: -41.042 Base-Backbone interact. energy: -0.614 local terms energy: -63.989139 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -7.973 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: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -219.371828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.371828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.403515 (E_RNA) where: Base-Base interactions energy: -145.114 where: short stacking energy: -59.386 Base-Backbone interact. energy: -0.387 local terms energy: -73.902068 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -204.819798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.819798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.034108 (E_RNA) where: Base-Base interactions energy: -134.911 where: short stacking energy: -52.558 Base-Backbone interact. energy: -0.776 local terms energy: -69.346875 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -170.672834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.672834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.342242 (E_RNA) where: Base-Base interactions energy: -112.771 where: short stacking energy: -51.216 Base-Backbone interact. energy: -0.243 local terms energy: -62.328244 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -13.427 Dist. restrs. and SS energy: 4.669 (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: 264 Temperature: 1.350000 Total energy: -110.004311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.004311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.797703 (E_RNA) where: Base-Base interactions energy: -76.949 where: short stacking energy: -29.093 Base-Backbone interact. energy: -0.280 local terms energy: -45.571502 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -2.129 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -242.831434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.831434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.056053 (E_RNA) where: Base-Base interactions energy: -160.968 where: short stacking energy: -70.631 Base-Backbone interact. energy: -0.232 local terms energy: -81.855859 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -224.860266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.860266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.076813 (E_RNA) where: Base-Base interactions energy: -143.713 where: short stacking energy: -57.042 Base-Backbone interact. energy: -0.227 local terms energy: -81.137257 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -16.716 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: 1 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -191.530836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.530836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.678757 (E_RNA) where: Base-Base interactions energy: -118.837 where: short stacking energy: -50.426 Base-Backbone interact. energy: 0.158 local terms energy: -73.998982 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -14.114 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: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -214.512375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.512375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.584334 (E_RNA) where: Base-Base interactions energy: -152.482 where: short stacking energy: -65.429 Base-Backbone interact. energy: -0.569 local terms energy: -62.972126 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -184.694765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.694765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.560454 (E_RNA) where: Base-Base interactions energy: -118.041 where: short stacking energy: -44.614 Base-Backbone interact. energy: -0.578 local terms energy: -67.144928 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -206.627767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.627767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.017318 (E_RNA) where: Base-Base interactions energy: -132.731 where: short stacking energy: -54.521 Base-Backbone interact. energy: -0.835 local terms energy: -73.451669 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -159.949013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.949013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.724908 (E_RNA) where: Base-Base interactions energy: -108.941 where: short stacking energy: -52.646 Base-Backbone interact. energy: -0.223 local terms energy: -58.560523 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 7.776 (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: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -97.730637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.730637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.541798 (E_RNA) where: Base-Base interactions energy: -63.710 where: short stacking energy: -32.065 Base-Backbone interact. energy: -0.255 local terms energy: -47.577023 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -9.214 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 13.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -230.672312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.672312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.869119 (E_RNA) where: Base-Base interactions energy: -151.412 where: short stacking energy: -60.680 Base-Backbone interact. energy: -0.111 local terms energy: -79.345882 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -16.187 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -229.676035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.676035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.234192 (E_RNA) where: Base-Base interactions energy: -150.099 where: short stacking energy: -60.404 Base-Backbone interact. energy: -0.120 local terms energy: -80.015706 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -18.603 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: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -223.138691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.138691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.173138 (E_RNA) where: Base-Base interactions energy: -146.656 where: short stacking energy: -61.460 Base-Backbone interact. energy: -0.498 local terms energy: -76.019438 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -194.005481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.005481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.957697 (E_RNA) where: Base-Base interactions energy: -124.856 where: short stacking energy: -52.299 Base-Backbone interact. energy: -0.348 local terms energy: -71.139068 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -209.147849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.147849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.535612 (E_RNA) where: Base-Base interactions energy: -136.755 where: short stacking energy: -52.930 Base-Backbone interact. energy: 1.646 local terms energy: -74.426859 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -15.065 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -175.828298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.828298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.506990 (E_RNA) where: Base-Base interactions energy: -115.725 where: short stacking energy: -46.830 Base-Backbone interact. energy: -0.287 local terms energy: -62.546087 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -9.944 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -112.485252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.485252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.365997 (E_RNA) where: Base-Base interactions energy: -80.788 where: short stacking energy: -28.740 Base-Backbone interact. energy: -0.355 local terms energy: -40.222736 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 8.881 (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: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -159.119552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.119552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.129732 (E_RNA) where: Base-Base interactions energy: -104.334 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.189 local terms energy: -61.606637 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -231.911713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.911713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.196608 (E_RNA) where: Base-Base interactions energy: -149.046 where: short stacking energy: -55.140 Base-Backbone interact. energy: -0.096 local terms energy: -83.054583 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -229.659145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.659145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.943148 (E_RNA) where: Base-Base interactions energy: -153.132 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.262 local terms energy: -76.549300 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -213.555902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.555902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.644640 (E_RNA) where: Base-Base interactions energy: -139.287 where: short stacking energy: -54.898 Base-Backbone interact. energy: -0.141 local terms energy: -75.416700 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -216.746666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.746666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.198855 (E_RNA) where: Base-Base interactions energy: -137.829 where: short stacking energy: -58.428 Base-Backbone interact. energy: -0.693 local terms energy: -78.676577 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -192.818289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.818289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.088704 (E_RNA) where: Base-Base interactions energy: -123.603 where: short stacking energy: -57.273 Base-Backbone interact. energy: -0.229 local terms energy: -70.256659 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -129.318022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.318022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.738518 (E_RNA) where: Base-Base interactions energy: -83.462 where: short stacking energy: -25.191 Base-Backbone interact. energy: -0.367 local terms energy: -53.910275 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 8.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -168.194680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.194680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.533965 (E_RNA) where: Base-Base interactions energy: -116.855 where: short stacking energy: -44.845 Base-Backbone interact. energy: -0.353 local terms energy: -52.326108 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -9.894 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: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -129.442561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.442561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.266482 (E_RNA) where: Base-Base interactions energy: -86.779 where: short stacking energy: -29.087 Base-Backbone interact. energy: -0.226 local terms energy: -48.261907 where: bonds (distance) C4'-P energy: -9.924 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -2.948 tors. eta vs tors. theta energy: -7.841 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: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -232.680159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.680159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.755426 (E_RNA) where: Base-Base interactions energy: -150.378 where: short stacking energy: -61.066 Base-Backbone interact. energy: -0.504 local terms energy: -81.873232 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -223.634597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.634597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.947332 (E_RNA) where: Base-Base interactions energy: -150.931 where: short stacking energy: -62.981 Base-Backbone interact. energy: 0.117 local terms energy: -73.133331 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -10.210 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -16.700 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -218.719015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.719015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.001633 (E_RNA) where: Base-Base interactions energy: -139.508 where: short stacking energy: -47.856 Base-Backbone interact. energy: -0.490 local terms energy: -79.252801 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -212.651726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.651726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.322391 (E_RNA) where: Base-Base interactions energy: -136.198 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.074 local terms energy: -80.724508 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -18.025 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -192.546807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.546807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.318618 (E_RNA) where: Base-Base interactions energy: -120.116 where: short stacking energy: -40.312 Base-Backbone interact. energy: -0.294 local terms energy: -72.908326 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -15.197 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -150.415374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.415374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.205240 (E_RNA) where: Base-Base interactions energy: -91.953 where: short stacking energy: -35.340 Base-Backbone interact. energy: -0.164 local terms energy: -67.088537 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 8.790 (S_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: 268 Temperature: 1.285714 Total energy: -161.346146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.346146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.735965 (E_RNA) where: Base-Base interactions energy: -108.105 where: short stacking energy: -40.454 Base-Backbone interact. energy: -0.228 local terms energy: -56.403233 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -8.142 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -173.413258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.413258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.920727 (E_RNA) where: Base-Base interactions energy: -116.686 where: short stacking energy: -39.350 Base-Backbone interact. energy: 1.484 local terms energy: -59.676955 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -240.134422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.134422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.267788 (E_RNA) where: Base-Base interactions energy: -154.470 where: short stacking energy: -64.596 Base-Backbone interact. energy: -0.302 local terms energy: -85.496718 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -223.774592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.774592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.303421 (E_RNA) where: Base-Base interactions energy: -142.984 where: short stacking energy: -58.892 Base-Backbone interact. energy: -0.347 local terms energy: -80.972958 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -221.775767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.775767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.001498 (E_RNA) where: Base-Base interactions energy: -145.512 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.495 local terms energy: -75.994349 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -221.636863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.636863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.859872 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -61.572 Base-Backbone interact. energy: -0.147 local terms energy: -77.529406 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -201.909199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.909199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.192409 (E_RNA) where: Base-Base interactions energy: -126.407 where: short stacking energy: -48.795 Base-Backbone interact. energy: -0.090 local terms energy: -77.205250 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -161.287600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.287600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.873038 (E_RNA) where: Base-Base interactions energy: -109.224 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.215 local terms energy: -55.433825 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -5.553 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -141.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.903346 (E_RNA) where: Base-Base interactions energy: -92.949 where: short stacking energy: -39.401 Base-Backbone interact. energy: -0.282 local terms energy: -54.671845 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -157.010434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.010434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.073185 (E_RNA) where: Base-Base interactions energy: -103.347 where: short stacking energy: -34.369 Base-Backbone interact. energy: -0.704 local terms energy: -56.022924 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -3.760 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: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -217.049022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.049022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.251254 (E_RNA) where: Base-Base interactions energy: -141.235 where: short stacking energy: -54.238 Base-Backbone interact. energy: -0.517 local terms energy: -75.499099 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -15.455 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: 5 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -230.752668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.752668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.900798 (E_RNA) where: Base-Base interactions energy: -153.455 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.266 local terms energy: -77.179890 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -237.389168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.389168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.832465 (E_RNA) where: Base-Base interactions energy: -153.224 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.021 local terms energy: -86.299639 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -212.219844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.219844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.473301 (E_RNA) where: Base-Base interactions energy: -142.804 where: short stacking energy: -56.574 Base-Backbone interact. energy: -0.003 local terms energy: -69.666898 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -16.146 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: 7 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -161.879114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.879114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.580999 (E_RNA) where: Base-Base interactions energy: -107.580 where: short stacking energy: -36.219 Base-Backbone interact. energy: -0.281 local terms energy: -56.719918 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -9.260 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -197.085907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.085907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.491210 (E_RNA) where: Base-Base interactions energy: -128.843 where: short stacking energy: -51.762 Base-Backbone interact. energy: -0.111 local terms energy: -69.877650 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -177.393488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.393488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.094676 (E_RNA) where: Base-Base interactions energy: -116.768 where: short stacking energy: -42.842 Base-Backbone interact. energy: -0.763 local terms energy: -64.142403 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -147.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.937213 (E_RNA) where: Base-Base interactions energy: -96.308 where: short stacking energy: -29.463 Base-Backbone interact. energy: -0.320 local terms energy: -55.309501 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -9.748 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -208.565204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.565204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.833638 (E_RNA) where: Base-Base interactions energy: -140.939 where: short stacking energy: -56.184 Base-Backbone interact. energy: -0.392 local terms energy: -67.503071 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -11.702 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -241.185788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.185788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.964986 (E_RNA) where: Base-Base interactions energy: -149.893 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.235 local terms energy: -92.958782 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -223.848602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.848602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.189991 (E_RNA) where: Base-Base interactions energy: -144.814 where: short stacking energy: -58.596 Base-Backbone interact. energy: -0.672 local terms energy: -78.703893 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -211.487843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.487843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.487843 (E_RNA) where: Base-Base interactions energy: -145.614 where: short stacking energy: -62.416 Base-Backbone interact. energy: -0.074 local terms energy: -65.800190 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -171.883293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.883293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.190244 (E_RNA) where: Base-Base interactions energy: -115.647 where: short stacking energy: -41.791 Base-Backbone interact. energy: -0.097 local terms energy: -59.445932 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -167.597456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.597456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.071740 (E_RNA) where: Base-Base interactions energy: -118.764 where: short stacking energy: -40.457 Base-Backbone interact. energy: -0.791 local terms energy: -51.516937 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -6.101 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -172.292699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.292699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.903604 (E_RNA) where: Base-Base interactions energy: -112.201 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.025 local terms energy: -60.677696 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -13.956 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -123.405872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.405872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.518260 (E_RNA) where: Base-Base interactions energy: -75.663 where: short stacking energy: -23.095 Base-Backbone interact. energy: -0.251 local terms energy: -55.604218 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 8.112 (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: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -242.104806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.104806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.573327 (E_RNA) where: Base-Base interactions energy: -154.283 where: short stacking energy: -71.756 Base-Backbone interact. energy: 1.032 local terms energy: -89.642983 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -22.061 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -214.020655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.020655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.274467 (E_RNA) where: Base-Base interactions energy: -140.456 where: short stacking energy: -58.892 Base-Backbone interact. energy: -0.480 local terms energy: -73.337816 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -9.450 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -16.280 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -216.131170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.131170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.526563 (E_RNA) where: Base-Base interactions energy: -148.239 where: short stacking energy: -57.077 Base-Backbone interact. energy: -0.391 local terms energy: -67.896287 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -16.941 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: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -190.256009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.256009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.088273 (E_RNA) where: Base-Base interactions energy: -130.015 where: short stacking energy: -46.342 Base-Backbone interact. energy: 1.111 local terms energy: -62.184223 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -15.342 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -152.458276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.053269 (E_RNA) where: Base-Base interactions energy: -91.843 where: short stacking energy: -32.524 Base-Backbone interact. energy: -0.118 local terms energy: -64.763511 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 3.595 (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: 7 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -158.386962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.386962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.097577 (E_RNA) where: Base-Base interactions energy: -107.333 where: short stacking energy: -43.691 Base-Backbone interact. energy: 1.709 local terms energy: -57.876269 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -123.861601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.861601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.570799 (E_RNA) where: Base-Base interactions energy: -86.198 where: short stacking energy: -32.687 Base-Backbone interact. energy: -0.453 local terms energy: -49.603026 where: bonds (distance) C4'-P energy: -4.192 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 10.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -179.935353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.935353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.350811 (E_RNA) where: Base-Base interactions energy: -110.104 where: short stacking energy: -33.908 Base-Backbone interact. energy: -0.107 local terms energy: -72.474411 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -236.641903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.641903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.100101 (E_RNA) where: Base-Base interactions energy: -151.643 where: short stacking energy: -67.545 Base-Backbone interact. energy: -0.241 local terms energy: -87.481327 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -205.488601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.488601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.610174 (E_RNA) where: Base-Base interactions energy: -125.085 where: short stacking energy: -44.885 Base-Backbone interact. energy: -0.303 local terms energy: -80.222133 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -12.816 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: 5 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -203.221645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.221645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.641674 (E_RNA) where: Base-Base interactions energy: -133.568 where: short stacking energy: -50.853 Base-Backbone interact. energy: -0.481 local terms energy: -69.593057 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -178.848634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.848634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.745491 (E_RNA) where: Base-Base interactions energy: -125.526 where: short stacking energy: -46.784 Base-Backbone interact. energy: -0.578 local terms energy: -56.663799 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -186.967107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.967107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.311963 (E_RNA) where: Base-Base interactions energy: -117.900 where: short stacking energy: -37.962 Base-Backbone interact. energy: -0.349 local terms energy: -69.063027 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -135.871860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.871860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.317994 (E_RNA) where: Base-Base interactions energy: -92.287 where: short stacking energy: -33.026 Base-Backbone interact. energy: 1.239 local terms energy: -52.366626 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -9.791 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -185.231434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.231434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.246829 (E_RNA) where: Base-Base interactions energy: -128.023 where: short stacking energy: -55.076 Base-Backbone interact. energy: -0.002 local terms energy: -60.221910 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -182.927387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.927387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.499296 (E_RNA) where: Base-Base interactions energy: -118.643 where: short stacking energy: -54.687 Base-Backbone interact. energy: -0.067 local terms energy: -65.236617 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -2.093 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -220.785591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.785591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.923101 (E_RNA) where: Base-Base interactions energy: -142.049 where: short stacking energy: -55.496 Base-Backbone interact. energy: 0.497 local terms energy: -79.370789 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -241.515924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.515924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.598539 (E_RNA) where: Base-Base interactions energy: -156.973 where: short stacking energy: -73.182 Base-Backbone interact. energy: -0.237 local terms energy: -84.836601 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.083 (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: 274 Temperature: 1.028571 Total energy: -204.534125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.534125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.486147 (E_RNA) where: Base-Base interactions energy: -129.380 where: short stacking energy: -51.745 Base-Backbone interact. energy: -0.211 local terms energy: -75.894990 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -181.703653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.703653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.422305 (E_RNA) where: Base-Base interactions energy: -116.050 where: short stacking energy: -40.788 Base-Backbone interact. energy: 1.805 local terms energy: -69.715967 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -181.229788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.229788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.902325 (E_RNA) where: Base-Base interactions energy: -116.014 where: short stacking energy: -41.737 Base-Backbone interact. energy: 1.759 local terms energy: -68.647038 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -140.026404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.026404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.460623 (E_RNA) where: Base-Base interactions energy: -103.566 where: short stacking energy: -37.636 Base-Backbone interact. energy: -0.481 local terms energy: -48.841924 where: bonds (distance) C4'-P energy: -9.640 bonds (distance) P-C4' energy: -11.330 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -8.144 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -176.217328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.217328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.330085 (E_RNA) where: Base-Base interactions energy: -117.555 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.122 local terms energy: -59.335865 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -142.906461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.906461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.937863 (E_RNA) where: Base-Base interactions energy: -87.963 where: short stacking energy: -32.841 Base-Backbone interact. energy: -0.022 local terms energy: -64.075071 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -7.165 Dist. restrs. and SS energy: 8.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -217.926745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.926745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.509088 (E_RNA) where: Base-Base interactions energy: -146.164 where: short stacking energy: -55.534 Base-Backbone interact. energy: -0.444 local terms energy: -73.588537 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -249.850354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.850354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.678069 (E_RNA) where: Base-Base interactions energy: -157.909 where: short stacking energy: -71.766 Base-Backbone interact. energy: -0.154 local terms energy: -93.306351 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -24.187 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -216.074132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.074132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.370850 (E_RNA) where: Base-Base interactions energy: -145.331 where: short stacking energy: -64.937 Base-Backbone interact. energy: -0.125 local terms energy: -70.914847 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -15.490 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: 6 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -183.471318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.471318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.729149 (E_RNA) where: Base-Base interactions energy: -122.977 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.243 local terms energy: -60.509424 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -181.038079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.038079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.988932 (E_RNA) where: Base-Base interactions energy: -122.366 where: short stacking energy: -55.010 Base-Backbone interact. energy: -0.293 local terms energy: -64.724293 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -193.930699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.930699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.097319 (E_RNA) where: Base-Base interactions energy: -139.397 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.114 local terms energy: -55.329326 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -132.708021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.708021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.036284 (E_RNA) where: Base-Base interactions energy: -89.027 where: short stacking energy: -28.641 Base-Backbone interact. energy: -0.587 local terms energy: -51.421833 where: bonds (distance) C4'-P energy: -6.646 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -153.786038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.786038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.335304 (E_RNA) where: Base-Base interactions energy: -101.385 where: short stacking energy: -28.941 Base-Backbone interact. energy: -0.536 local terms energy: -55.414370 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 3.549 (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: 276 Temperature: 0.900000 Total energy: -254.187568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.187568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.439804 (E_RNA) where: Base-Base interactions energy: -161.942 where: short stacking energy: -74.963 Base-Backbone interact. energy: -0.205 local terms energy: -93.910856 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -220.467272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.467272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.714584 (E_RNA) where: Base-Base interactions energy: -141.725 where: short stacking energy: -58.144 Base-Backbone interact. energy: -0.414 local terms energy: -78.690806 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.247 (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: 5 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -208.091150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.091150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.241521 (E_RNA) where: Base-Base interactions energy: -133.096 where: short stacking energy: -52.658 Base-Backbone interact. energy: -0.006 local terms energy: -76.186463 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -203.416669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.416669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.629874 (E_RNA) where: Base-Base interactions energy: -138.895 where: short stacking energy: -53.701 Base-Backbone interact. energy: -0.448 local terms energy: -64.286335 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -10.562 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: 276 Temperature: 1.157143 Total energy: -211.029496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.029496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.184954 (E_RNA) where: Base-Base interactions energy: -136.458 where: short stacking energy: -57.873 Base-Backbone interact. energy: -0.159 local terms energy: -74.567652 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -158.713508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.713508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.621027 (E_RNA) where: Base-Base interactions energy: -108.001 where: short stacking energy: -39.669 Base-Backbone interact. energy: -0.652 local terms energy: -54.247362 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -8.123 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -168.492061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.492061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.077445 (E_RNA) where: Base-Base interactions energy: -107.347 where: short stacking energy: -36.376 Base-Backbone interact. energy: -0.962 local terms energy: -64.768725 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -119.713629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.713629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.782294 (E_RNA) where: Base-Base interactions energy: -78.940 where: short stacking energy: -38.242 Base-Backbone interact. energy: -1.005 local terms energy: -50.996300 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -250.821070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.821070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.892622 (E_RNA) where: Base-Base interactions energy: -157.721 where: short stacking energy: -76.969 Base-Backbone interact. energy: -0.197 local terms energy: -93.080459 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -220.211082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.211082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.543320 (E_RNA) where: Base-Base interactions energy: -148.090 where: short stacking energy: -61.765 Base-Backbone interact. energy: -0.348 local terms energy: -73.061903 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -11.900 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.332 (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: 4 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -208.879442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.879442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.508398 (E_RNA) where: Base-Base interactions energy: -136.924 where: short stacking energy: -56.451 Base-Backbone interact. energy: -0.458 local terms energy: -72.126286 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -218.222734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.222734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.483222 (E_RNA) where: Base-Base interactions energy: -136.357 where: short stacking energy: -57.057 Base-Backbone interact. energy: -0.048 local terms energy: -82.271420 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -7.999 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -193.715869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.715869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.056865 (E_RNA) where: Base-Base interactions energy: -124.015 where: short stacking energy: -42.109 Base-Backbone interact. energy: -0.237 local terms energy: -69.805566 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -153.292088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.292088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.194373 (E_RNA) where: Base-Base interactions energy: -90.665 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.147 local terms energy: -66.382157 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -164.409456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.409456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.802938 (E_RNA) where: Base-Base interactions energy: -105.609 where: short stacking energy: -40.779 Base-Backbone interact. energy: -0.805 local terms energy: -60.405617 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -10.629 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -114.517604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.517604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.762443 (E_RNA) where: Base-Base interactions energy: -75.679 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.021 local terms energy: -51.605559 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -4.296 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -240.595929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.595929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.827907 (E_RNA) where: Base-Base interactions energy: -161.068 where: short stacking energy: -73.017 Base-Backbone interact. energy: -0.024 local terms energy: -80.328414 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -22.604 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -212.195047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.195047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.302981 (E_RNA) where: Base-Base interactions energy: -140.534 where: short stacking energy: -57.972 Base-Backbone interact. energy: -0.288 local terms energy: -72.609526 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -231.393565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.393565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.477563 (E_RNA) where: Base-Base interactions energy: -157.990 where: short stacking energy: -71.420 Base-Backbone interact. energy: -0.222 local terms energy: -73.848702 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -10.431 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -20.064 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -207.335335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.335335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.586928 (E_RNA) where: Base-Base interactions energy: -143.393 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.103 local terms energy: -64.757909 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -208.065880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.065880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.395970 (E_RNA) where: Base-Base interactions energy: -136.971 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.269 local terms energy: -71.156006 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -150.006174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.006174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.610368 (E_RNA) where: Base-Base interactions energy: -98.298 where: short stacking energy: -28.460 Base-Backbone interact. energy: -0.172 local terms energy: -58.618644 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -138.519733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.519733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.576789 (E_RNA) where: Base-Base interactions energy: -89.949 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.968 local terms energy: -58.101062 where: bonds (distance) C4'-P energy: -8.962 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -172.940974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.940974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.914898 (E_RNA) where: Base-Base interactions energy: -121.695 where: short stacking energy: -35.122 Base-Backbone interact. energy: -1.029 local terms energy: -54.853836 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.664 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -243.845676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.845676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.539210 (E_RNA) where: Base-Base interactions energy: -161.067 where: short stacking energy: -68.884 Base-Backbone interact. energy: -0.010 local terms energy: -83.678238 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -232.255432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.255432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.444911 (E_RNA) where: Base-Base interactions energy: -151.444 where: short stacking energy: -67.780 Base-Backbone interact. energy: 1.759 local terms energy: -83.603437 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -210.476568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.476568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.769998 (E_RNA) where: Base-Base interactions energy: -143.597 where: short stacking energy: -54.448 Base-Backbone interact. energy: -0.529 local terms energy: -66.644372 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -183.769881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.769881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.401555 (E_RNA) where: Base-Base interactions energy: -125.521 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.015 local terms energy: -59.865724 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -11.432 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -11.780 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -201.860418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.860418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.267184 (E_RNA) where: Base-Base interactions energy: -131.789 where: short stacking energy: -50.296 Base-Backbone interact. energy: -0.322 local terms energy: -70.156328 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -12.780 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -135.694171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.694171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.594453 (E_RNA) where: Base-Base interactions energy: -85.998 where: short stacking energy: -24.474 Base-Backbone interact. energy: -0.807 local terms energy: -59.789069 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 10.900 (S_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: 279 Temperature: 1.285714 Total energy: -124.094518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.094518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.963395 (E_RNA) where: Base-Base interactions energy: -72.900 where: short stacking energy: -24.843 Base-Backbone interact. energy: -0.204 local terms energy: -59.012658 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -13.489 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -6.770 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -148.900640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.900640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.997093 (E_RNA) where: Base-Base interactions energy: -101.197 where: short stacking energy: -34.270 Base-Backbone interact. energy: -1.087 local terms energy: -47.761017 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -9.010 flat angles C4'-P-C4' energy: -10.953 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -241.963323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.963323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.077063 (E_RNA) where: Base-Base interactions energy: -159.396 where: short stacking energy: -71.167 Base-Backbone interact. energy: -0.065 local terms energy: -85.733220 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -233.505433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.505433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.658111 (E_RNA) where: Base-Base interactions energy: -152.783 where: short stacking energy: -70.493 Base-Backbone interact. energy: -0.124 local terms energy: -81.288109 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -213.533904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.533904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.717691 (E_RNA) where: Base-Base interactions energy: -137.355 where: short stacking energy: -55.467 Base-Backbone interact. energy: 0.174 local terms energy: -76.536084 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -18.168 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: 280 Temperature: 1.092857 Total energy: -205.194362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.194362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.365495 (E_RNA) where: Base-Base interactions energy: -142.147 where: short stacking energy: -58.789 Base-Backbone interact. energy: 0.800 local terms energy: -64.018168 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -202.064597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.064597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.462453 (E_RNA) where: Base-Base interactions energy: -127.382 where: short stacking energy: -49.964 Base-Backbone interact. energy: -0.075 local terms energy: -75.236997 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -10.092 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -140.375088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.375088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.182114 (E_RNA) where: Base-Base interactions energy: -87.838 where: short stacking energy: -29.271 Base-Backbone interact. energy: 0.081 local terms energy: -57.425080 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -9.635 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -4.648 Dist. restrs. and SS energy: 4.807 (S_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: 280 Temperature: 1.285714 Total energy: -171.365556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.365556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.763333 (E_RNA) where: Base-Base interactions energy: -119.826 where: short stacking energy: -45.118 Base-Backbone interact. energy: 1.843 local terms energy: -57.994322 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -10.756 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -135.468672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.468672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.901961 (E_RNA) where: Base-Base interactions energy: -95.464 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.284 local terms energy: -48.048932 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -7.981 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -231.764340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.764340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.959987 (E_RNA) where: Base-Base interactions energy: -154.417 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.025 local terms energy: -78.520301 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -233.062806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.062806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.138448 (E_RNA) where: Base-Base interactions energy: -152.092 where: short stacking energy: -65.702 Base-Backbone interact. energy: -0.293 local terms energy: -83.248355 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -218.303725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.303725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.566233 (E_RNA) where: Base-Base interactions energy: -147.161 where: short stacking energy: -67.070 Base-Backbone interact. energy: -0.036 local terms energy: -71.368982 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -15.124 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: 5 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -201.259315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.259315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.348693 (E_RNA) where: Base-Base interactions energy: -139.020 where: short stacking energy: -53.864 Base-Backbone interact. energy: -0.703 local terms energy: -62.014130 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -198.868676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.868676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.036785 (E_RNA) where: Base-Base interactions energy: -127.313 where: short stacking energy: -45.336 Base-Backbone interact. energy: -0.340 local terms energy: -71.384558 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -174.154394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.154394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.986020 (E_RNA) where: Base-Base interactions energy: -121.299 where: short stacking energy: -49.110 Base-Backbone interact. energy: -0.546 local terms energy: -56.782579 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -9.040 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -142.692661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.692661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.693083 (E_RNA) where: Base-Base interactions energy: -95.054 where: short stacking energy: -26.487 Base-Backbone interact. energy: -0.031 local terms energy: -50.608829 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -131.653855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.653855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.701596 (E_RNA) where: Base-Base interactions energy: -82.119 where: short stacking energy: -24.559 Base-Backbone interact. energy: -0.461 local terms energy: -57.122400 where: bonds (distance) C4'-P energy: -9.672 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -232.107104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.107104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.144545 (E_RNA) where: Base-Base interactions energy: -148.112 where: short stacking energy: -67.495 Base-Backbone interact. energy: -0.001 local terms energy: -85.510448 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -224.390896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.390896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.576502 (E_RNA) where: Base-Base interactions energy: -146.278 where: short stacking energy: -58.944 Base-Backbone interact. energy: 0.421 local terms energy: -80.488650 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -19.182 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -214.790818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.790818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.630736 (E_RNA) where: Base-Base interactions energy: -141.464 where: short stacking energy: -61.623 Base-Backbone interact. energy: -0.036 local terms energy: -74.130692 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -15.139 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -188.765089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.765089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.806631 (E_RNA) where: Base-Base interactions energy: -129.809 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.236 local terms energy: -61.385394 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -197.985583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.985583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.259548 (E_RNA) where: Base-Base interactions energy: -131.220 where: short stacking energy: -52.904 Base-Backbone interact. energy: -0.538 local terms energy: -66.501052 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -13.489 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -176.047701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.047701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.060799 (E_RNA) where: Base-Base interactions energy: -119.946 where: short stacking energy: -43.885 Base-Backbone interact. energy: -0.816 local terms energy: -62.910185 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -116.174854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.174854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.746545 (E_RNA) where: Base-Base interactions energy: -72.768 where: short stacking energy: -22.368 Base-Backbone interact. energy: -1.257 local terms energy: -48.721459 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -10.172 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -135.495435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.495435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.741606 (E_RNA) where: Base-Base interactions energy: -80.742 where: short stacking energy: -27.169 Base-Backbone interact. energy: 2.265 local terms energy: -60.580618 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 3.246 (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: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -238.265805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.265805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.614225 (E_RNA) where: Base-Base interactions energy: -154.553 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.271 local terms energy: -85.065293 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -222.694598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.694598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.770994 (E_RNA) where: Base-Base interactions energy: -141.828 where: short stacking energy: -61.839 Base-Backbone interact. energy: -0.302 local terms energy: -80.640710 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -206.242875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.242875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.583227 (E_RNA) where: Base-Base interactions energy: -137.747 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.080 local terms energy: -71.189933 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -18.422 Dist. restrs. and SS energy: 0.340 (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: 4 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -202.878615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.878615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.541152 (E_RNA) where: Base-Base interactions energy: -124.616 where: short stacking energy: -56.164 Base-Backbone interact. energy: 0.706 local terms energy: -79.631146 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -177.950981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.950981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.512333 (E_RNA) where: Base-Base interactions energy: -117.358 where: short stacking energy: -43.493 Base-Backbone interact. energy: -0.589 local terms energy: -62.409375 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -9.502 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -167.597625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.597625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.486807 (E_RNA) where: Base-Base interactions energy: -112.071 where: short stacking energy: -37.731 Base-Backbone interact. energy: -0.668 local terms energy: -63.909826 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -122.862488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.862488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.535680 (E_RNA) where: Base-Base interactions energy: -76.320 where: short stacking energy: -18.329 Base-Backbone interact. energy: -0.533 local terms energy: -50.681851 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: 3.239 Dist. restrs. and SS energy: 4.673 (S_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: 283 Temperature: 1.350000 Total energy: -123.101694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.101694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.136306 (E_RNA) where: Base-Base interactions energy: -75.845 where: short stacking energy: -29.960 Base-Backbone interact. energy: -0.376 local terms energy: -59.323180 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 11.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -239.178153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.178153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.431166 (E_RNA) where: Base-Base interactions energy: -156.354 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.032 local terms energy: -83.415437 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -229.854885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.854885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.146383 (E_RNA) where: Base-Base interactions energy: -145.874 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.309 local terms energy: -83.964082 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -21.867 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -213.344088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.344088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.567998 (E_RNA) where: Base-Base interactions energy: -139.908 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.250 local terms energy: -73.410450 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -183.305263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.305263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.914065 (E_RNA) where: Base-Base interactions energy: -118.357 where: short stacking energy: -38.930 Base-Backbone interact. energy: -0.106 local terms energy: -65.820383 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.609 (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: 5 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -193.047142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.047142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.163274 (E_RNA) where: Base-Base interactions energy: -128.983 where: short stacking energy: -48.862 Base-Backbone interact. energy: -0.076 local terms energy: -68.446705 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -174.021003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.021003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.708861 (E_RNA) where: Base-Base interactions energy: -109.331 where: short stacking energy: -35.300 Base-Backbone interact. energy: -1.384 local terms energy: -65.676502 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -116.139262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.139262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.895758 (E_RNA) where: Base-Base interactions energy: -77.908 where: short stacking energy: -16.830 Base-Backbone interact. energy: -0.172 local terms energy: -46.124742 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -10.621 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -121.550318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.550318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.438161 (E_RNA) where: Base-Base interactions energy: -98.551 where: short stacking energy: -25.589 Base-Backbone interact. energy: 0.442 local terms energy: -37.195812 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -4.501 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 11.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -238.573149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.573149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.169836 (E_RNA) where: Base-Base interactions energy: -159.070 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.078 local terms energy: -80.188112 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.597 (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: 285 Temperature: 0.964286 Total energy: -224.259350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.259350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.419150 (E_RNA) where: Base-Base interactions energy: -147.162 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.294 local terms energy: -76.963304 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -18.317 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: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -206.253587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.253587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.394822 (E_RNA) where: Base-Base interactions energy: -123.848 where: short stacking energy: -46.499 Base-Backbone interact. energy: 0.811 local terms energy: -83.358583 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -187.448226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.448226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.014905 (E_RNA) where: Base-Base interactions energy: -121.612 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.214 local terms energy: -66.887230 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -191.139273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.139273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.737222 (E_RNA) where: Base-Base interactions energy: -119.614 where: short stacking energy: -47.336 Base-Backbone interact. energy: -0.109 local terms energy: -73.014480 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 1.598 (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: 3 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -171.724187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.724187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.459944 (E_RNA) where: Base-Base interactions energy: -106.981 where: short stacking energy: -39.309 Base-Backbone interact. energy: -0.520 local terms energy: -65.959510 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -14.448 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -129.953380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.953380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.292857 (E_RNA) where: Base-Base interactions energy: -84.321 where: short stacking energy: -17.992 Base-Backbone interact. energy: 2.029 local terms energy: -56.081707 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: 0.908 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -125.503587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.503587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.243276 (E_RNA) where: Base-Base interactions energy: -84.748 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.902 local terms energy: -46.156568 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -242.337246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.337246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.710578 (E_RNA) where: Base-Base interactions energy: -157.951 where: short stacking energy: -71.427 Base-Backbone interact. energy: -0.023 local terms energy: -84.936495 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -20.524 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -227.777006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.777006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.357844 (E_RNA) where: Base-Base interactions energy: -156.784 where: short stacking energy: -69.883 Base-Backbone interact. energy: -0.527 local terms energy: -71.046920 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -206.327633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.327633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.378484 (E_RNA) where: Base-Base interactions energy: -137.566 where: short stacking energy: -51.498 Base-Backbone interact. energy: -0.364 local terms energy: -68.448247 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -203.445481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.445481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.858405 (E_RNA) where: Base-Base interactions energy: -134.944 where: short stacking energy: -49.662 Base-Backbone interact. energy: -0.548 local terms energy: -72.001602 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -166.706272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.706272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.668500 (E_RNA) where: Base-Base interactions energy: -112.490 where: short stacking energy: -43.903 Base-Backbone interact. energy: 0.890 local terms energy: -57.896697 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -191.318842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.318842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.309613 (E_RNA) where: Base-Base interactions energy: -135.194 where: short stacking energy: -58.031 Base-Backbone interact. energy: -0.188 local terms energy: -56.927729 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -12.462 Dist. restrs. and SS energy: 0.991 (S_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: 286 Temperature: 1.285714 Total energy: -141.245972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.245972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.659940 (E_RNA) where: Base-Base interactions energy: -104.940 where: short stacking energy: -34.939 Base-Backbone interact. energy: -0.225 local terms energy: -38.782999 where: bonds (distance) C4'-P energy: -8.215 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -116.383413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.383413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.626587 (E_RNA) where: Base-Base interactions energy: -81.990 where: short stacking energy: -12.406 Base-Backbone interact. energy: -0.418 local terms energy: -47.295864 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -12.447 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: 1.884 Dist. restrs. and SS energy: 12.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -240.746965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.746965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.150601 (E_RNA) where: Base-Base interactions energy: -154.099 where: short stacking energy: -73.990 Base-Backbone interact. energy: -0.094 local terms energy: -87.359117 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -216.975708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.975708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.279262 (E_RNA) where: Base-Base interactions energy: -140.300 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.245 local terms energy: -76.733994 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -15.108 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: 4 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -203.105145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.105145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.181936 (E_RNA) where: Base-Base interactions energy: -127.411 where: short stacking energy: -46.735 Base-Backbone interact. energy: -0.624 local terms energy: -75.147105 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -195.465393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.465393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.253038 (E_RNA) where: Base-Base interactions energy: -135.033 where: short stacking energy: -44.342 Base-Backbone interact. energy: -0.101 local terms energy: -66.947381 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -14.955 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -174.562302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.562302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.934370 (E_RNA) where: Base-Base interactions energy: -110.865 where: short stacking energy: -43.175 Base-Backbone interact. energy: -0.460 local terms energy: -65.681689 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -176.426138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.426138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.921498 (E_RNA) where: Base-Base interactions energy: -120.015 where: short stacking energy: -43.370 Base-Backbone interact. energy: 1.520 local terms energy: -58.426848 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -9.765 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -125.000141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.000141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.492747 (E_RNA) where: Base-Base interactions energy: -81.416 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.223 local terms energy: -49.585733 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -112.269126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.269126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.428082 (E_RNA) where: Base-Base interactions energy: -78.497 where: short stacking energy: -24.218 Base-Backbone interact. energy: -0.364 local terms energy: -48.420047 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 13.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -233.484466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.484466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.695104 (E_RNA) where: Base-Base interactions energy: -152.042 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.048 local terms energy: -81.977090 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -18.168 Dist. restrs. and SS energy: 0.211 (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: 6 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -221.017302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.017302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.176939 (E_RNA) where: Base-Base interactions energy: -140.841 where: short stacking energy: -60.123 Base-Backbone interact. energy: -0.241 local terms energy: -80.094604 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -21.504 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -196.860283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.429698 (E_RNA) where: Base-Base interactions energy: -128.715 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.663 local terms energy: -68.051873 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -213.213533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.213533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.817010 (E_RNA) where: Base-Base interactions energy: -145.230 where: short stacking energy: -62.431 Base-Backbone interact. energy: -0.118 local terms energy: -69.724587 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -169.015849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.015849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.058956 (E_RNA) where: Base-Base interactions energy: -116.842 where: short stacking energy: -43.248 Base-Backbone interact. energy: 0.275 local terms energy: -56.927281 where: bonds (distance) C4'-P energy: -9.631 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -10.453 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -184.723601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.723601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.457286 (E_RNA) where: Base-Base interactions energy: -109.609 where: short stacking energy: -43.457 Base-Backbone interact. energy: -0.271 local terms energy: -75.578130 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -9.905 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -119.803146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.803146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.202578 (E_RNA) where: Base-Base interactions energy: -76.740 where: short stacking energy: -20.370 Base-Backbone interact. energy: 0.523 local terms energy: -48.097570 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -7.571 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 4.399 (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: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -96.646065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.646065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.140178 (E_RNA) where: Base-Base interactions energy: -62.378 where: short stacking energy: -26.264 Base-Backbone interact. energy: -0.690 local terms energy: -46.671959 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -1.482 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -229.920764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.920764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.091746 (E_RNA) where: Base-Base interactions energy: -150.020 where: short stacking energy: -60.132 Base-Backbone interact. energy: -0.113 local terms energy: -79.958835 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -16.281 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: 6 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -211.686283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.686283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.425856 (E_RNA) where: Base-Base interactions energy: -132.763 where: short stacking energy: -56.081 Base-Backbone interact. energy: -0.118 local terms energy: -79.544800 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -196.930834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.930834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.379245 (E_RNA) where: Base-Base interactions energy: -134.170 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.216 local terms energy: -62.993035 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -197.818662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.818662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.161340 (E_RNA) where: Base-Base interactions energy: -130.358 where: short stacking energy: -54.642 Base-Backbone interact. energy: -0.163 local terms energy: -68.779723 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -169.351706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.351706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.385015 (E_RNA) where: Base-Base interactions energy: -110.472 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.728 local terms energy: -61.977888 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -193.443419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.443419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.555853 (E_RNA) where: Base-Base interactions energy: -122.473 where: short stacking energy: -44.666 Base-Backbone interact. energy: 0.141 local terms energy: -71.224243 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -125.143606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.143606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.562486 (E_RNA) where: Base-Base interactions energy: -83.838 where: short stacking energy: -20.185 Base-Backbone interact. energy: -0.213 local terms energy: -45.966486 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: 1.921 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -94.478938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.478938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.556943 (E_RNA) where: Base-Base interactions energy: -66.798 where: short stacking energy: -22.889 Base-Backbone interact. energy: -0.111 local terms energy: -41.300088 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 13.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -230.233649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.233649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.267071 (E_RNA) where: Base-Base interactions energy: -153.379 where: short stacking energy: -63.779 Base-Backbone interact. energy: -0.083 local terms energy: -76.804788 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -16.109 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -216.989908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.989908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.067055 (E_RNA) where: Base-Base interactions energy: -143.054 where: short stacking energy: -57.174 Base-Backbone interact. energy: -0.154 local terms energy: -73.858649 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -202.651211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.651211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.873648 (E_RNA) where: Base-Base interactions energy: -129.522 where: short stacking energy: -48.891 Base-Backbone interact. energy: -0.119 local terms energy: -73.232167 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -203.493364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.493364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.756060 (E_RNA) where: Base-Base interactions energy: -128.591 where: short stacking energy: -50.177 Base-Backbone interact. energy: -0.377 local terms energy: -74.788318 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -189.559525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.559525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.370817 (E_RNA) where: Base-Base interactions energy: -128.212 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.269 local terms energy: -63.889003 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -174.298586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.298586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.749631 (E_RNA) where: Base-Base interactions energy: -113.350 where: short stacking energy: -39.291 Base-Backbone interact. energy: -0.265 local terms energy: -63.134346 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -113.348384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.348384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.447613 (E_RNA) where: Base-Base interactions energy: -85.491 where: short stacking energy: -21.784 Base-Backbone interact. energy: -0.516 local terms energy: -37.979698 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -10.735 flat angles C4'-P-C4' energy: -9.420 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -119.694894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.694894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.513384 (E_RNA) where: Base-Base interactions energy: -77.420 where: short stacking energy: -21.113 Base-Backbone interact. energy: -0.351 local terms energy: -48.504897 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -9.208 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -226.942357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.942357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.325835 (E_RNA) where: Base-Base interactions energy: -147.152 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.176 local terms energy: -81.525535 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -13.735 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -218.458780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.458780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.496461 (E_RNA) where: Base-Base interactions energy: -148.209 where: short stacking energy: -63.071 Base-Backbone interact. energy: -0.049 local terms energy: -75.815074 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -209.092279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.092279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.349271 (E_RNA) where: Base-Base interactions energy: -132.813 where: short stacking energy: -54.159 Base-Backbone interact. energy: -0.050 local terms energy: -76.486344 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -12.762 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: 4 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -214.437178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.437178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.714511 (E_RNA) where: Base-Base interactions energy: -137.947 where: short stacking energy: -57.166 Base-Backbone interact. energy: -0.880 local terms energy: -75.887556 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -216.383391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.383391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.408567 (E_RNA) where: Base-Base interactions energy: -143.818 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.603 local terms energy: -74.022199 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -180.174867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.174867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.521712 (E_RNA) where: Base-Base interactions energy: -118.979 where: short stacking energy: -42.978 Base-Backbone interact. energy: -0.609 local terms energy: -62.140450 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -105.426984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.426984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.110460 (E_RNA) where: Base-Base interactions energy: -76.159 where: short stacking energy: -24.587 Base-Backbone interact. energy: -0.365 local terms energy: -36.923850 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -6.270 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -102.057010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.057010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.258519 (E_RNA) where: Base-Base interactions energy: -65.989 where: short stacking energy: -22.061 Base-Backbone interact. energy: 0.370 local terms energy: -47.234361 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -1.230 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -232.683287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.683287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.958141 (E_RNA) where: Base-Base interactions energy: -149.212 where: short stacking energy: -68.227 Base-Backbone interact. energy: -0.231 local terms energy: -84.333732 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -17.741 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -213.380112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.380112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.531593 (E_RNA) where: Base-Base interactions energy: -137.263 where: short stacking energy: -59.195 Base-Backbone interact. energy: -0.123 local terms energy: -78.635249 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -205.463625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.463625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.556624 (E_RNA) where: Base-Base interactions energy: -133.192 where: short stacking energy: -52.237 Base-Backbone interact. energy: 0.378 local terms energy: -72.742236 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -10.050 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -200.933563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.933563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.981579 (E_RNA) where: Base-Base interactions energy: -137.014 where: short stacking energy: -49.658 Base-Backbone interact. energy: -1.412 local terms energy: -62.555062 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -12.851 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -212.546024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.546024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.963475 (E_RNA) where: Base-Base interactions energy: -141.930 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.832 local terms energy: -72.575875 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -163.583186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.583186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.199349 (E_RNA) where: Base-Base interactions energy: -107.648 where: short stacking energy: -43.834 Base-Backbone interact. energy: -0.733 local terms energy: -55.931961 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -96.987861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.987861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.558041 (E_RNA) where: Base-Base interactions energy: -60.439 where: short stacking energy: -23.390 Base-Backbone interact. energy: 0.851 local terms energy: -48.420912 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -9.471 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: 2.894 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -89.712522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.712522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.813875 (E_RNA) where: Base-Base interactions energy: -61.144 where: short stacking energy: -12.782 Base-Backbone interact. energy: -0.588 local terms energy: -37.278674 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -4.320 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -232.034319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.034319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.534764 (E_RNA) where: Base-Base interactions energy: -152.496 where: short stacking energy: -66.542 Base-Backbone interact. energy: -0.147 local terms energy: -80.589101 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -209.536203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.536203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.322705 (E_RNA) where: Base-Base interactions energy: -137.895 where: short stacking energy: -55.200 Base-Backbone interact. energy: -0.104 local terms energy: -73.235460 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -211.600644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.600644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.982462 (E_RNA) where: Base-Base interactions energy: -135.870 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.153 local terms energy: -75.960220 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -13.249 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -204.655465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.655465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.760121 (E_RNA) where: Base-Base interactions energy: -140.839 where: short stacking energy: -55.149 Base-Backbone interact. energy: -0.326 local terms energy: -68.283449 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -189.917690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.917690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.276761 (E_RNA) where: Base-Base interactions energy: -126.769 where: short stacking energy: -46.229 Base-Backbone interact. energy: -0.944 local terms energy: -62.563269 where: bonds (distance) C4'-P energy: -5.720 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -10.221 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -157.699520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.699520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.105827 (E_RNA) where: Base-Base interactions energy: -108.689 where: short stacking energy: -37.470 Base-Backbone interact. energy: -0.657 local terms energy: -50.126572 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -2.624 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -95.458790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.458790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.323979 (E_RNA) where: Base-Base interactions energy: -49.189 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.339 local terms energy: -66.635905 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 19.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -72.229823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.229823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.457734 (E_RNA) where: Base-Base interactions energy: -50.707 where: short stacking energy: -19.632 Base-Backbone interact. energy: 1.847 local terms energy: -31.693013 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: 1.895 tors. eta vs tors. theta energy: 6.101 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -228.499720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.499720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.983720 (E_RNA) where: Base-Base interactions energy: -151.962 where: short stacking energy: -68.708 Base-Backbone interact. energy: 0.812 local terms energy: -81.144490 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -202.384120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.384120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.566705 (E_RNA) where: Base-Base interactions energy: -130.635 where: short stacking energy: -47.062 Base-Backbone interact. energy: -0.123 local terms energy: -73.233751 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 1.183 (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: 6 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -202.938355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.938355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.823308 (E_RNA) where: Base-Base interactions energy: -137.847 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.061 local terms energy: -65.915293 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -190.828152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.828152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.230262 (E_RNA) where: Base-Base interactions energy: -133.128 where: short stacking energy: -49.160 Base-Backbone interact. energy: -0.313 local terms energy: -60.832267 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -152.909756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.909756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.129873 (E_RNA) where: Base-Base interactions energy: -111.666 where: short stacking energy: -36.275 Base-Backbone interact. energy: -0.301 local terms energy: -46.385200 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -8.736 flat angles C4'-P-C4' energy: -4.160 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -176.347895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.347895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.104223 (E_RNA) where: Base-Base interactions energy: -115.571 where: short stacking energy: -42.586 Base-Backbone interact. energy: -0.486 local terms energy: -62.047414 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: 1.837 tors. eta vs tors. theta energy: -14.801 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: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -124.616598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.616598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.913865 (E_RNA) where: Base-Base interactions energy: -79.074 where: short stacking energy: -27.340 Base-Backbone interact. energy: -0.439 local terms energy: -54.515750 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -70.157914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.157914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.345870 (E_RNA) where: Base-Base interactions energy: -35.196 where: short stacking energy: -23.988 Base-Backbone interact. energy: -0.457 local terms energy: -49.583090 where: bonds (distance) C4'-P energy: -9.614 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 14.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -241.073430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.073430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.292375 (E_RNA) where: Base-Base interactions energy: -152.396 where: short stacking energy: -71.800 Base-Backbone interact. energy: 0.522 local terms energy: -90.189884 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -220.677484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.677484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.919016 (E_RNA) where: Base-Base interactions energy: -138.837 where: short stacking energy: -60.131 Base-Backbone interact. energy: -0.170 local terms energy: -81.911907 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -17.282 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: 5 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -200.690425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.690425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.904987 (E_RNA) where: Base-Base interactions energy: -138.850 where: short stacking energy: -52.487 Base-Backbone interact. energy: -0.114 local terms energy: -64.206396 where: bonds (distance) C4'-P energy: -7.807 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -173.047462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.047462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.613665 (E_RNA) where: Base-Base interactions energy: -116.592 where: short stacking energy: -44.799 Base-Backbone interact. energy: -0.256 local terms energy: -59.081663 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -204.790348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.790348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.799030 (E_RNA) where: Base-Base interactions energy: -130.591 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.267 local terms energy: -73.941385 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -147.720790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.720790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.999106 (E_RNA) where: Base-Base interactions energy: -89.611 where: short stacking energy: -31.142 Base-Backbone interact. energy: -0.328 local terms energy: -62.286257 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -9.596 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 4.278 (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: 4 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -178.017136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.017136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.356768 (E_RNA) where: Base-Base interactions energy: -119.359 where: short stacking energy: -43.917 Base-Backbone interact. energy: -0.604 local terms energy: -60.394115 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -9.109 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: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -105.975205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.975205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.553089 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -27.854 Base-Backbone interact. energy: 2.332 local terms energy: -60.157910 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -251.149850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.149850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.380666 (E_RNA) where: Base-Base interactions energy: -165.336 where: short stacking energy: -77.565 Base-Backbone interact. energy: -0.261 local terms energy: -86.362875 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -223.361348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.361348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.724299 (E_RNA) where: Base-Base interactions energy: -145.780 where: short stacking energy: -68.124 Base-Backbone interact. energy: -0.129 local terms energy: -78.058684 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -187.454039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.454039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.890618 (E_RNA) where: Base-Base interactions energy: -125.152 where: short stacking energy: -56.479 Base-Backbone interact. energy: 0.384 local terms energy: -66.080237 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -206.776542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.776542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.984260 (E_RNA) where: Base-Base interactions energy: -136.055 where: short stacking energy: -51.883 Base-Backbone interact. energy: -0.049 local terms energy: -71.117371 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -13.100 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -173.178214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.178214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.057363 (E_RNA) where: Base-Base interactions energy: -118.325 where: short stacking energy: -46.915 Base-Backbone interact. energy: -0.427 local terms energy: -59.511212 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -202.040680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.040680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.186501 (E_RNA) where: Base-Base interactions energy: -140.870 where: short stacking energy: -50.240 Base-Backbone interact. energy: -0.190 local terms energy: -61.127256 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -7.145 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -178.504293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.504293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.938211 (E_RNA) where: Base-Base interactions energy: -116.274 where: short stacking energy: -35.719 Base-Backbone interact. energy: -0.793 local terms energy: -62.871564 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -11.576 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: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -112.402609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.402609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.092661 (E_RNA) where: Base-Base interactions energy: -78.100 where: short stacking energy: -24.115 Base-Backbone interact. energy: -0.614 local terms energy: -39.715825 where: bonds (distance) C4'-P energy: -8.866 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -2.273 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -254.336302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.336302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.378423 (E_RNA) where: Base-Base interactions energy: -163.674 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.271 local terms energy: -91.021417 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -225.345735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.345735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.541801 (E_RNA) where: Base-Base interactions energy: -153.432 where: short stacking energy: -63.236 Base-Backbone interact. energy: -0.172 local terms energy: -71.937060 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -198.917123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.917123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.225834 (E_RNA) where: Base-Base interactions energy: -125.925 where: short stacking energy: -48.274 Base-Backbone interact. energy: -0.663 local terms energy: -73.638057 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -179.082458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.082458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.669444 (E_RNA) where: Base-Base interactions energy: -116.718 where: short stacking energy: -31.230 Base-Backbone interact. energy: -0.469 local terms energy: -65.076511 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -205.417752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.417752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.744968 (E_RNA) where: Base-Base interactions energy: -134.340 where: short stacking energy: -54.976 Base-Backbone interact. energy: -0.379 local terms energy: -72.649433 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -192.444914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.444914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.732218 (E_RNA) where: Base-Base interactions energy: -133.155 where: short stacking energy: -54.453 Base-Backbone interact. energy: -0.033 local terms energy: -59.543948 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -151.202375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.202375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.693792 (E_RNA) where: Base-Base interactions energy: -106.226 where: short stacking energy: -26.964 Base-Backbone interact. energy: 0.129 local terms energy: -45.597165 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -99.936167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.936167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.846157 (E_RNA) where: Base-Base interactions energy: -64.695 where: short stacking energy: -16.551 Base-Backbone interact. energy: -0.862 local terms energy: -42.289281 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -4.472 tors. eta vs tors. theta energy: 2.270 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -247.149849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.149849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.564469 (E_RNA) where: Base-Base interactions energy: -164.835 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.330 local terms energy: -82.398959 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -22.068 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: 6 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -218.859136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.859136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.182112 (E_RNA) where: Base-Base interactions energy: -139.619 where: short stacking energy: -58.066 Base-Backbone interact. energy: -0.020 local terms energy: -79.542791 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -180.930079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.930079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.227312 (E_RNA) where: Base-Base interactions energy: -117.801 where: short stacking energy: -47.104 Base-Backbone interact. energy: -0.316 local terms energy: -66.198677 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -12.723 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -199.912204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.912204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.129796 (E_RNA) where: Base-Base interactions energy: -127.510 where: short stacking energy: -51.923 Base-Backbone interact. energy: 0.467 local terms energy: -73.087523 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -201.003957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.003957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.806288 (E_RNA) where: Base-Base interactions energy: -142.593 where: short stacking energy: -62.371 Base-Backbone interact. energy: -0.046 local terms energy: -60.675482 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -200.435214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.435214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.823277 (E_RNA) where: Base-Base interactions energy: -133.054 where: short stacking energy: -53.943 Base-Backbone interact. energy: -0.059 local terms energy: -67.709558 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -7.326 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -169.667795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.667795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.112654 (E_RNA) where: Base-Base interactions energy: -107.184 where: short stacking energy: -33.684 Base-Backbone interact. energy: -0.709 local terms energy: -62.220028 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -10.287 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: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -94.890455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.890455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.410222 (E_RNA) where: Base-Base interactions energy: -58.524 where: short stacking energy: -19.982 Base-Backbone interact. energy: -0.304 local terms energy: -47.543414 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -241.373456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.373456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.703681 (E_RNA) where: Base-Base interactions energy: -155.857 where: short stacking energy: -73.379 Base-Backbone interact. energy: 0.465 local terms energy: -86.312471 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -22.071 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: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -221.841779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.841779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.176157 (E_RNA) where: Base-Base interactions energy: -140.143 where: short stacking energy: -58.042 Base-Backbone interact. energy: -0.039 local terms energy: -81.993472 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -184.770072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.770072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.619803 (E_RNA) where: Base-Base interactions energy: -125.693 where: short stacking energy: -51.645 Base-Backbone interact. energy: -0.374 local terms energy: -61.805887 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -192.221900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.221900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.564018 (E_RNA) where: Base-Base interactions energy: -122.946 where: short stacking energy: -49.221 Base-Backbone interact. energy: -0.625 local terms energy: -70.189814 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -190.046291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.046291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.283486 (E_RNA) where: Base-Base interactions energy: -131.838 where: short stacking energy: -55.407 Base-Backbone interact. energy: -0.267 local terms energy: -61.734665 where: bonds (distance) C4'-P energy: -5.297 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.556 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -178.515729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.515729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.288399 (E_RNA) where: Base-Base interactions energy: -118.201 where: short stacking energy: -47.782 Base-Backbone interact. energy: -0.477 local terms energy: -64.609994 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -191.129638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.129638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.136227 (E_RNA) where: Base-Base interactions energy: -123.215 where: short stacking energy: -53.344 Base-Backbone interact. energy: -0.496 local terms energy: -69.249317 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 1.007 (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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -105.819387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.819387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.018325 (E_RNA) where: Base-Base interactions energy: -73.687 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.495 local terms energy: -42.836640 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -2.240 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 11.199 (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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -241.245081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.245081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.609631 (E_RNA) where: Base-Base interactions energy: -153.955 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.345 local terms energy: -87.743486 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -210.246019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.246019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.397779 (E_RNA) where: Base-Base interactions energy: -138.188 where: short stacking energy: -53.868 Base-Backbone interact. energy: -0.068 local terms energy: -72.140976 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -210.139988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.139988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.578739 (E_RNA) where: Base-Base interactions energy: -138.910 where: short stacking energy: -56.259 Base-Backbone interact. energy: -0.020 local terms energy: -72.304770 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -185.241382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.241382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.662005 (E_RNA) where: Base-Base interactions energy: -118.964 where: short stacking energy: -41.319 Base-Backbone interact. energy: -0.312 local terms energy: -70.790059 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -195.394947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.394947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.691539 (E_RNA) where: Base-Base interactions energy: -130.366 where: short stacking energy: -50.560 Base-Backbone interact. energy: -0.275 local terms energy: -65.176459 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.297 (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: 4 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -172.411591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.411591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.129085 (E_RNA) where: Base-Base interactions energy: -115.299 where: short stacking energy: -32.439 Base-Backbone interact. energy: 0.337 local terms energy: -58.166873 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -5.370 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -180.360181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.360181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.043616 (E_RNA) where: Base-Base interactions energy: -124.466 where: short stacking energy: -51.617 Base-Backbone interact. energy: -0.234 local terms energy: -56.343844 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -100.932558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.932558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.723207 (E_RNA) where: Base-Base interactions energy: -58.573 where: short stacking energy: -24.227 Base-Backbone interact. energy: -0.883 local terms energy: -55.406465 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 13.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -243.464358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.464358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.607822 (E_RNA) where: Base-Base interactions energy: -160.073 where: short stacking energy: -73.681 Base-Backbone interact. energy: -0.391 local terms energy: -83.950352 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -20.679 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -206.585762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.585762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.629349 (E_RNA) where: Base-Base interactions energy: -136.923 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.065 local terms energy: -69.641157 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -13.488 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: 3 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -210.730818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.730818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.974284 (E_RNA) where: Base-Base interactions energy: -133.637 where: short stacking energy: -53.081 Base-Backbone interact. energy: -0.116 local terms energy: -78.509523 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -212.555297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.555297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.707581 (E_RNA) where: Base-Base interactions energy: -141.561 where: short stacking energy: -58.193 Base-Backbone interact. energy: 0.387 local terms energy: -71.534339 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -176.318843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.318843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.887513 (E_RNA) where: Base-Base interactions energy: -108.489 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.468 local terms energy: -70.966571 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -178.621190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.621190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.239682 (E_RNA) where: Base-Base interactions energy: -115.430 where: short stacking energy: -41.934 Base-Backbone interact. energy: -0.371 local terms energy: -63.438375 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -178.263729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.263729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.905127 (E_RNA) where: Base-Base interactions energy: -119.716 where: short stacking energy: -48.865 Base-Backbone interact. energy: -0.242 local terms energy: -59.551908 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -97.887030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.887030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.832932 (E_RNA) where: Base-Base interactions energy: -57.311 where: short stacking energy: -23.490 Base-Backbone interact. energy: -0.297 local terms energy: -48.560137 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -238.689155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.689155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.816066 (E_RNA) where: Base-Base interactions energy: -155.383 where: short stacking energy: -67.767 Base-Backbone interact. energy: -0.262 local terms energy: -83.345549 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -221.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.112824 (E_RNA) where: Base-Base interactions energy: -142.892 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.144 local terms energy: -79.077203 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -15.643 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -216.173938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.173938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.681958 (E_RNA) where: Base-Base interactions energy: -145.042 where: short stacking energy: -63.196 Base-Backbone interact. energy: -0.325 local terms energy: -71.461115 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -14.061 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -206.474013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.474013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.277589 (E_RNA) where: Base-Base interactions energy: -144.423 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.840 local terms energy: -63.014267 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -12.405 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: 7 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -175.614416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.614416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.097692 (E_RNA) where: Base-Base interactions energy: -123.305 where: short stacking energy: -48.098 Base-Backbone interact. energy: 1.332 local terms energy: -59.267970 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -178.902091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.902091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.479074 (E_RNA) where: Base-Base interactions energy: -123.608 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.407 local terms energy: -55.625633 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -9.927 flat angles C4'-P-C4' energy: -11.331 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -164.306903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.306903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.548764 (E_RNA) where: Base-Base interactions energy: -105.132 where: short stacking energy: -40.654 Base-Backbone interact. energy: -0.335 local terms energy: -66.672309 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -123.914077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.914077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.323126 (E_RNA) where: Base-Base interactions energy: -76.579 where: short stacking energy: -35.454 Base-Backbone interact. energy: -0.087 local terms energy: -54.657389 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -3.502 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -229.017821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.017821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.635983 (E_RNA) where: Base-Base interactions energy: -144.958 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.111 local terms energy: -86.322327 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -229.330560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.330560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.623068 (E_RNA) where: Base-Base interactions energy: -147.389 where: short stacking energy: -66.352 Base-Backbone interact. energy: -0.184 local terms energy: -82.253592 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -210.909225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.909225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.062373 (E_RNA) where: Base-Base interactions energy: -139.987 where: short stacking energy: -47.918 Base-Backbone interact. energy: -0.267 local terms energy: -70.808626 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -191.038798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.038798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.922725 (E_RNA) where: Base-Base interactions energy: -125.721 where: short stacking energy: -51.340 Base-Backbone interact. energy: -0.517 local terms energy: -66.685339 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -160.513407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.513407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.837673 (E_RNA) where: Base-Base interactions energy: -104.489 where: short stacking energy: -34.460 Base-Backbone interact. energy: -0.120 local terms energy: -60.626513 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -6.515 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -167.378541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.378541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.716135 (E_RNA) where: Base-Base interactions energy: -110.846 where: short stacking energy: -33.556 Base-Backbone interact. energy: -0.364 local terms energy: -57.610251 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 1.338 (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: 2 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -180.936690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.936690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.561735 (E_RNA) where: Base-Base interactions energy: -110.918 where: short stacking energy: -35.201 Base-Backbone interact. energy: -0.434 local terms energy: -70.860532 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -117.106187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.106187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.437297 (E_RNA) where: Base-Base interactions energy: -74.561 where: short stacking energy: -13.275 Base-Backbone interact. energy: 0.797 local terms energy: -48.674208 where: bonds (distance) C4'-P energy: -10.798 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -2.025 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -221.881461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.881461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.119038 (E_RNA) where: Base-Base interactions energy: -145.016 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.137 local terms energy: -76.965657 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -17.772 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: 1 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -219.975541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.975541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088246 (E_RNA) where: Base-Base interactions energy: -149.431 where: short stacking energy: -62.328 Base-Backbone interact. energy: -0.287 local terms energy: -75.419091 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -209.454117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.454117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.616541 (E_RNA) where: Base-Base interactions energy: -137.587 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.148 local terms energy: -72.880977 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -214.761219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.761219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.967895 (E_RNA) where: Base-Base interactions energy: -140.916 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.012 local terms energy: -74.039559 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -18.495 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: 4 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -197.545509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.545509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.717831 (E_RNA) where: Base-Base interactions energy: -130.770 where: short stacking energy: -53.332 Base-Backbone interact. energy: -0.314 local terms energy: -67.697523 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -157.018883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.018883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.112684 (E_RNA) where: Base-Base interactions energy: -108.550 where: short stacking energy: -40.609 Base-Backbone interact. energy: 0.841 local terms energy: -53.285381 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -197.047391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.047391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.930871 (E_RNA) where: Base-Base interactions energy: -128.845 where: short stacking energy: -54.824 Base-Backbone interact. energy: -0.237 local terms energy: -68.848494 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -10.423 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -74.983851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.983851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.643624 (E_RNA) where: Base-Base interactions energy: -47.261 where: short stacking energy: -18.638 Base-Backbone interact. energy: 1.016 local terms energy: -42.252518 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -7.958 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: 0.789 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -231.345372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.345372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.558363 (E_RNA) where: Base-Base interactions energy: -151.826 where: short stacking energy: -68.647 Base-Backbone interact. energy: -0.380 local terms energy: -80.000001 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -215.135138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.135138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.652097 (E_RNA) where: Base-Base interactions energy: -144.752 where: short stacking energy: -60.033 Base-Backbone interact. energy: -0.518 local terms energy: -70.382194 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -225.687541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.687541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.756312 (E_RNA) where: Base-Base interactions energy: -144.202 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.186 local terms energy: -82.394904 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -183.755295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.755295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.006698 (E_RNA) where: Base-Base interactions energy: -126.549 where: short stacking energy: -54.001 Base-Backbone interact. energy: -0.506 local terms energy: -57.951638 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -198.298144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.298144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.928924 (E_RNA) where: Base-Base interactions energy: -132.769 where: short stacking energy: -51.319 Base-Backbone interact. energy: -0.261 local terms energy: -65.899256 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -12.579 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: 2 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -202.694884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.694884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.007685 (E_RNA) where: Base-Base interactions energy: -135.323 where: short stacking energy: -58.612 Base-Backbone interact. energy: -0.589 local terms energy: -70.340750 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -7.733 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -135.341332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.341332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.121291 (E_RNA) where: Base-Base interactions energy: -83.530 where: short stacking energy: -24.797 Base-Backbone interact. energy: -0.455 local terms energy: -55.163192 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -74.632185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.632185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.591130 (E_RNA) where: Base-Base interactions energy: -53.187 where: short stacking energy: -21.144 Base-Backbone interact. energy: 0.419 local terms energy: -39.177696 where: bonds (distance) C4'-P energy: -0.706 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 14.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -228.276814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.276814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.686746 (E_RNA) where: Base-Base interactions energy: -146.779 where: short stacking energy: -63.780 Base-Backbone interact. energy: -0.327 local terms energy: -82.227904 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -218.076449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.076449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.224122 (E_RNA) where: Base-Base interactions energy: -148.344 where: short stacking energy: -63.008 Base-Backbone interact. energy: 0.440 local terms energy: -70.319813 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -232.544723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.544723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.996278 (E_RNA) where: Base-Base interactions energy: -149.799 where: short stacking energy: -63.884 Base-Backbone interact. energy: -0.176 local terms energy: -84.328656 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -19.936 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -190.815334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.815334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.674190 (E_RNA) where: Base-Base interactions energy: -132.833 where: short stacking energy: -52.156 Base-Backbone interact. energy: -0.492 local terms energy: -58.349595 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -10.966 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -200.041903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.041903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.526868 (E_RNA) where: Base-Base interactions energy: -137.205 where: short stacking energy: -64.458 Base-Backbone interact. energy: -0.926 local terms energy: -64.435460 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -195.161703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.161703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.274508 (E_RNA) where: Base-Base interactions energy: -135.568 where: short stacking energy: -51.168 Base-Backbone interact. energy: -0.198 local terms energy: -59.508979 where: bonds (distance) C4'-P energy: -10.971 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -9.987 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -142.084604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.084604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.756116 (E_RNA) where: Base-Base interactions energy: -96.124 where: short stacking energy: -28.091 Base-Backbone interact. energy: -0.642 local terms energy: -50.215330 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -8.895 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -100.193468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.193468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.626569 (E_RNA) where: Base-Base interactions energy: -65.114 where: short stacking energy: -18.293 Base-Backbone interact. energy: -0.021 local terms energy: -51.189255 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -8.289 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 15.433 (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: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -228.658331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.658331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.882119 (E_RNA) where: Base-Base interactions energy: -151.688 where: short stacking energy: -62.401 Base-Backbone interact. energy: 1.179 local terms energy: -78.372638 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -16.268 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: 307 Temperature: 0.964286 Total energy: -218.760118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.760118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.294867 (E_RNA) where: Base-Base interactions energy: -146.285 where: short stacking energy: -57.822 Base-Backbone interact. energy: -0.377 local terms energy: -72.633036 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -16.787 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -234.963646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.963646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.169863 (E_RNA) where: Base-Base interactions energy: -151.536 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.280 local terms energy: -84.024885 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -191.052037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.052037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.066800 (E_RNA) where: Base-Base interactions energy: -127.034 where: short stacking energy: -45.939 Base-Backbone interact. energy: -0.799 local terms energy: -64.233735 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -180.103118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.103118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.161628 (E_RNA) where: Base-Base interactions energy: -112.781 where: short stacking energy: -41.747 Base-Backbone interact. energy: -0.660 local terms energy: -70.720685 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -192.047777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.047777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.302336 (E_RNA) where: Base-Base interactions energy: -118.312 where: short stacking energy: -41.830 Base-Backbone interact. energy: -0.201 local terms energy: -73.789551 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -138.903164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.903164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.766626 (E_RNA) where: Base-Base interactions energy: -86.317 where: short stacking energy: -21.485 Base-Backbone interact. energy: -0.876 local terms energy: -56.574254 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 4.863 (S_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: 307 Temperature: 1.350000 Total energy: -115.776985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.776985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.249900 (E_RNA) where: Base-Base interactions energy: -72.900 where: short stacking energy: -27.112 Base-Backbone interact. energy: -1.032 local terms energy: -46.532955 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -244.625243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.625243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.819351 (E_RNA) where: Base-Base interactions energy: -158.220 where: short stacking energy: -69.736 Base-Backbone interact. energy: -0.348 local terms energy: -86.251373 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -206.658869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.658869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.319210 (E_RNA) where: Base-Base interactions energy: -128.170 where: short stacking energy: -45.414 Base-Backbone interact. energy: -0.539 local terms energy: -78.610521 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -229.352150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.352150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.478077 (E_RNA) where: Base-Base interactions energy: -155.622 where: short stacking energy: -65.781 Base-Backbone interact. energy: -0.223 local terms energy: -73.703613 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -20.634 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -198.976504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.976504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.699195 (E_RNA) where: Base-Base interactions energy: -132.131 where: short stacking energy: -48.064 Base-Backbone interact. energy: -0.940 local terms energy: -66.627605 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -9.516 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -220.730173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.730173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.747393 (E_RNA) where: Base-Base interactions energy: -141.773 where: short stacking energy: -58.600 Base-Backbone interact. energy: 1.900 local terms energy: -80.875014 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -155.560543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.560543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.057049 (E_RNA) where: Base-Base interactions energy: -98.681 where: short stacking energy: -36.631 Base-Backbone interact. energy: -0.503 local terms energy: -59.035674 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -9.147 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -128.624339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.624339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.530428 (E_RNA) where: Base-Base interactions energy: -81.634 where: short stacking energy: -31.360 Base-Backbone interact. energy: -0.671 local terms energy: -52.643541 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -2.618 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -128.112467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.112467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.305544 (E_RNA) where: Base-Base interactions energy: -86.102 where: short stacking energy: -21.746 Base-Backbone interact. energy: -0.186 local terms energy: -46.928471 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -1.040 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -232.122377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.122377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.193067 (E_RNA) where: Base-Base interactions energy: -149.770 where: short stacking energy: -60.488 Base-Backbone interact. energy: -0.403 local terms energy: -82.020886 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -233.552617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.552617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.615678 (E_RNA) where: Base-Base interactions energy: -151.874 where: short stacking energy: -65.398 Base-Backbone interact. energy: -0.268 local terms energy: -82.906067 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.063 (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: 309 Temperature: 1.028571 Total energy: -198.811451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.811451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.109467 (E_RNA) where: Base-Base interactions energy: -131.570 where: short stacking energy: -42.407 Base-Backbone interact. energy: -0.685 local terms energy: -66.854847 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -12.401 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: 309 Temperature: 1.092857 Total energy: -207.834853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.834853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.149666 (E_RNA) where: Base-Base interactions energy: -138.909 where: short stacking energy: -55.538 Base-Backbone interact. energy: -0.498 local terms energy: -68.743406 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -16.304 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: 309 Temperature: 1.157143 Total energy: -184.632400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.632400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.012600 (E_RNA) where: Base-Base interactions energy: -124.659 where: short stacking energy: -41.413 Base-Backbone interact. energy: -1.199 local terms energy: -59.154458 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -10.028 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: 8 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -132.807943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.807943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.756976 (E_RNA) where: Base-Base interactions energy: -78.104 where: short stacking energy: -38.205 Base-Backbone interact. energy: 0.692 local terms energy: -63.804631 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 7.949 (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: 309 Temperature: 1.285714 Total energy: -169.582920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.582920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.201204 (E_RNA) where: Base-Base interactions energy: -104.283 where: short stacking energy: -39.101 Base-Backbone interact. energy: 0.295 local terms energy: -69.213042 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -169.910543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.910543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.632025 (E_RNA) where: Base-Base interactions energy: -114.236 where: short stacking energy: -48.140 Base-Backbone interact. energy: -0.338 local terms energy: -61.716742 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -9.925 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.658 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -241.776067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.776067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.964198 (E_RNA) where: Base-Base interactions energy: -152.927 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.366 local terms energy: -88.963667 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -19.091 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -225.319601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.319601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.829561 (E_RNA) where: Base-Base interactions energy: -149.648 where: short stacking energy: -62.904 Base-Backbone interact. energy: 2.330 local terms energy: -78.512262 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -14.666 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: 6 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -198.927703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.927703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.321054 (E_RNA) where: Base-Base interactions energy: -129.277 where: short stacking energy: -46.320 Base-Backbone interact. energy: -0.132 local terms energy: -69.912227 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -16.887 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: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -187.688914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.734150 (E_RNA) where: Base-Base interactions energy: -129.487 where: short stacking energy: -47.893 Base-Backbone interact. energy: -0.724 local terms energy: -58.523436 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -199.838642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.838642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.092692 (E_RNA) where: Base-Base interactions energy: -127.604 where: short stacking energy: -45.345 Base-Backbone interact. energy: -0.546 local terms energy: -71.942837 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -8.680 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: 8 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -124.993894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.993894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.438889 (E_RNA) where: Base-Base interactions energy: -74.627 where: short stacking energy: -26.319 Base-Backbone interact. energy: 1.766 local terms energy: -58.931025 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -173.991822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.991822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.732625 (E_RNA) where: Base-Base interactions energy: -109.979 where: short stacking energy: -46.822 Base-Backbone interact. energy: -0.207 local terms energy: -65.222344 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -12.857 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -159.919460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.919460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.529855 (E_RNA) where: Base-Base interactions energy: -110.636 where: short stacking energy: -35.000 Base-Backbone interact. energy: -0.532 local terms energy: -51.361396 where: bonds (distance) C4'-P energy: -7.309 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 2.610 (S_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: 311 Temperature: 0.900000 Total energy: -240.264362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.264362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.807569 (E_RNA) where: Base-Base interactions energy: -154.695 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.193 local terms energy: -87.426679 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -231.012557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.012557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.473879 (E_RNA) where: Base-Base interactions energy: -151.855 where: short stacking energy: -61.718 Base-Backbone interact. energy: -0.656 local terms energy: -78.963221 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -203.624195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.624195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.015186 (E_RNA) where: Base-Base interactions energy: -137.013 where: short stacking energy: -57.284 Base-Backbone interact. energy: 0.204 local terms energy: -68.205995 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -191.273853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.273853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.379779 (E_RNA) where: Base-Base interactions energy: -123.026 where: short stacking energy: -44.883 Base-Backbone interact. energy: -0.230 local terms energy: -68.124077 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -7.497 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: 311 Temperature: 1.157143 Total energy: -182.374306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.374306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.815474 (E_RNA) where: Base-Base interactions energy: -116.343 where: short stacking energy: -43.020 Base-Backbone interact. energy: 1.402 local terms energy: -67.874079 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -170.148129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.148129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.506154 (E_RNA) where: Base-Base interactions energy: -111.384 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.431 local terms energy: -63.031370 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -137.534188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.534188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.372625 (E_RNA) where: Base-Base interactions energy: -87.014 where: short stacking energy: -32.896 Base-Backbone interact. energy: -0.209 local terms energy: -55.642967 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -175.244285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.244285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.294706 (E_RNA) where: Base-Base interactions energy: -116.626 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.537 local terms energy: -59.131581 where: bonds (distance) C4'-P energy: -10.142 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -230.381115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.381115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.594033 (E_RNA) where: Base-Base interactions energy: -153.364 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.547 local terms energy: -76.682598 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -13.348 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -20.350 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: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -238.389762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.389762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.615980 (E_RNA) where: Base-Base interactions energy: -154.830 where: short stacking energy: -64.232 Base-Backbone interact. energy: -0.270 local terms energy: -85.254380 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -215.075684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.075684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.184230 (E_RNA) where: Base-Base interactions energy: -139.483 where: short stacking energy: -58.437 Base-Backbone interact. energy: -0.079 local terms energy: -75.621887 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -18.852 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: 4 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -184.315401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.315401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.006015 (E_RNA) where: Base-Base interactions energy: -122.359 where: short stacking energy: -41.331 Base-Backbone interact. energy: -1.143 local terms energy: -61.504429 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -8.552 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: 7 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -174.504671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.504671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.903343 (E_RNA) where: Base-Base interactions energy: -117.668 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.279 local terms energy: -57.299624 where: bonds (distance) C4'-P energy: -9.537 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -191.924469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.924469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.977985 (E_RNA) where: Base-Base interactions energy: -122.040 where: short stacking energy: -40.028 Base-Backbone interact. energy: -0.952 local terms energy: -68.985459 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -177.777024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.777024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.382247 (E_RNA) where: Base-Base interactions energy: -113.656 where: short stacking energy: -44.804 Base-Backbone interact. energy: -0.504 local terms energy: -67.222558 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -16.760 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -140.621908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.621908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.631773 (E_RNA) where: Base-Base interactions energy: -98.543 where: short stacking energy: -30.397 Base-Backbone interact. energy: -0.570 local terms energy: -45.556304 where: bonds (distance) C4'-P energy: -10.625 bonds (distance) P-C4' energy: -7.510 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -4.051 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -240.015764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.015764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.074591 (E_RNA) where: Base-Base interactions energy: -157.103 where: short stacking energy: -64.838 Base-Backbone interact. energy: -0.591 local terms energy: -82.380740 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -237.110681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.110681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.247531 (E_RNA) where: Base-Base interactions energy: -153.334 where: short stacking energy: -70.713 Base-Backbone interact. energy: 2.205 local terms energy: -87.738113 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -227.262709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.262709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.337201 (E_RNA) where: Base-Base interactions energy: -146.663 where: short stacking energy: -61.645 Base-Backbone interact. energy: -0.064 local terms energy: -80.610057 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -187.780303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.780303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.324341 (E_RNA) where: Base-Base interactions energy: -127.104 where: short stacking energy: -42.538 Base-Backbone interact. energy: -0.221 local terms energy: -62.153656 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -190.462107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.462107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.669750 (E_RNA) where: Base-Base interactions energy: -134.803 where: short stacking energy: -51.176 Base-Backbone interact. energy: -1.106 local terms energy: -54.760464 where: bonds (distance) C4'-P energy: -8.480 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -178.804178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.804178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.953928 (E_RNA) where: Base-Base interactions energy: -119.451 where: short stacking energy: -49.193 Base-Backbone interact. energy: -0.206 local terms energy: -60.297047 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -11.731 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: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -184.420206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.420206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.648776 (E_RNA) where: Base-Base interactions energy: -123.460 where: short stacking energy: -48.116 Base-Backbone interact. energy: 3.691 local terms energy: -65.879833 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -136.435780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.435780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.228112 (E_RNA) where: Base-Base interactions energy: -87.242 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.435 local terms energy: -56.551487 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -12.905 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -9.103 Dist. restrs. and SS energy: 7.792 (S_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: 314 Temperature: 0.900000 Total energy: -243.686205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.686205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.262659 (E_RNA) where: Base-Base interactions energy: -155.166 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.232 local terms energy: -90.219112 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -222.956001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.956001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.636232 (E_RNA) where: Base-Base interactions energy: -143.949 where: short stacking energy: -60.146 Base-Backbone interact. energy: 0.318 local terms energy: -80.004716 where: bonds (distance) C4'-P energy: -10.743 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -18.244 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -197.415927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.415927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.777444 (E_RNA) where: Base-Base interactions energy: -136.397 where: short stacking energy: -51.924 Base-Backbone interact. energy: -0.533 local terms energy: -60.922986 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -215.093406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.093406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.224616 (E_RNA) where: Base-Base interactions energy: -146.354 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.166 local terms energy: -68.704566 where: bonds (distance) C4'-P energy: -9.014 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -170.438484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.438484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.433619 (E_RNA) where: Base-Base interactions energy: -112.827 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.099 local terms energy: -62.507111 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -166.925262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.925262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.178500 (E_RNA) where: Base-Base interactions energy: -110.818 where: short stacking energy: -43.182 Base-Backbone interact. energy: -0.776 local terms energy: -55.584547 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -205.407418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.407418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.019590 (E_RNA) where: Base-Base interactions energy: -135.709 where: short stacking energy: -55.547 Base-Backbone interact. energy: 1.816 local terms energy: -72.126785 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -112.165471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.165471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.635121 (E_RNA) where: Base-Base interactions energy: -75.740 where: short stacking energy: -19.548 Base-Backbone interact. energy: -0.675 local terms energy: -43.701028 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -0.063 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -236.400938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.400938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.400938 (E_RNA) where: Base-Base interactions energy: -151.750 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.239 local terms energy: -85.608557 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -226.282212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.282212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.798123 (E_RNA) where: Base-Base interactions energy: -146.910 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.469 local terms energy: -80.418647 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 1.516 (S_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: 315 Temperature: 1.028571 Total energy: -198.223695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.223695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.847015 (E_RNA) where: Base-Base interactions energy: -125.571 where: short stacking energy: -49.688 Base-Backbone interact. energy: -0.039 local terms energy: -73.236838 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -200.412034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.412034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.681270 (E_RNA) where: Base-Base interactions energy: -134.211 where: short stacking energy: -54.707 Base-Backbone interact. energy: 1.494 local terms energy: -67.964763 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -177.240172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.240172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.064899 (E_RNA) where: Base-Base interactions energy: -122.937 where: short stacking energy: -47.425 Base-Backbone interact. energy: -0.451 local terms energy: -57.676382 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -4.921 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -187.036342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.036342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.330653 (E_RNA) where: Base-Base interactions energy: -123.733 where: short stacking energy: -49.267 Base-Backbone interact. energy: 0.003 local terms energy: -65.158977 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -178.130351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.130351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.812538 (E_RNA) where: Base-Base interactions energy: -116.568 where: short stacking energy: -38.255 Base-Backbone interact. energy: -0.850 local terms energy: -61.394443 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -8.082 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -142.490156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.490156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.093353 (E_RNA) where: Base-Base interactions energy: -96.629 where: short stacking energy: -35.256 Base-Backbone interact. energy: 0.220 local terms energy: -53.685131 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -225.768507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.768507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.047813 (E_RNA) where: Base-Base interactions energy: -144.476 where: short stacking energy: -58.252 Base-Backbone interact. energy: -0.661 local terms energy: -80.911024 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -239.307184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.307184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.613879 (E_RNA) where: Base-Base interactions energy: -154.424 where: short stacking energy: -67.215 Base-Backbone interact. energy: -0.084 local terms energy: -85.149952 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -198.932259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.932259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.173483 (E_RNA) where: Base-Base interactions energy: -131.116 where: short stacking energy: -50.424 Base-Backbone interact. energy: 1.299 local terms energy: -69.355902 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -204.656763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.656763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.037784 (E_RNA) where: Base-Base interactions energy: -138.252 where: short stacking energy: -54.259 Base-Backbone interact. energy: -0.053 local terms energy: -66.732655 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -180.918509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.918509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.968096 (E_RNA) where: Base-Base interactions energy: -122.270 where: short stacking energy: -46.567 Base-Backbone interact. energy: -0.130 local terms energy: -59.568033 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -175.594478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.594478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.526603 (E_RNA) where: Base-Base interactions energy: -114.659 where: short stacking energy: -47.775 Base-Backbone interact. energy: -0.547 local terms energy: -66.386675 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -149.657726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.657726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.139012 (E_RNA) where: Base-Base interactions energy: -99.243 where: short stacking energy: -34.076 Base-Backbone interact. energy: -0.435 local terms energy: -57.892543 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -158.497637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.497637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.490398 (E_RNA) where: Base-Base interactions energy: -103.628 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.696 local terms energy: -55.166584 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -12.439 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -4.795 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -233.617564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.617564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.711725 (E_RNA) where: Base-Base interactions energy: -158.128 where: short stacking energy: -63.813 Base-Backbone interact. energy: -0.530 local terms energy: -75.053736 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -14.855 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: 1 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -242.398306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.398306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.889986 (E_RNA) where: Base-Base interactions energy: -154.438 where: short stacking energy: -68.848 Base-Backbone interact. energy: -0.270 local terms energy: -88.736931 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -211.506561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.506561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.584347 (E_RNA) where: Base-Base interactions energy: -140.987 where: short stacking energy: -58.271 Base-Backbone interact. energy: 0.605 local terms energy: -71.849670 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -211.861562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.861562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.579932 (E_RNA) where: Base-Base interactions energy: -133.401 where: short stacking energy: -55.243 Base-Backbone interact. energy: -0.007 local terms energy: -79.172002 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -15.884 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: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -171.943805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.943805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.842592 (E_RNA) where: Base-Base interactions energy: -116.186 where: short stacking energy: -36.177 Base-Backbone interact. energy: -0.643 local terms energy: -56.013156 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -146.618596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.618596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.203034 (E_RNA) where: Base-Base interactions energy: -99.035 where: short stacking energy: -35.817 Base-Backbone interact. energy: 2.334 local terms energy: -54.502734 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 4.584 (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: 2 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -172.366962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.366962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.792823 (E_RNA) where: Base-Base interactions energy: -123.729 where: short stacking energy: -39.477 Base-Backbone interact. energy: -0.237 local terms energy: -48.826343 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -3.619 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -10.570 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -127.663325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.663325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.879380 (E_RNA) where: Base-Base interactions energy: -78.576 where: short stacking energy: -28.667 Base-Backbone interact. energy: -0.626 local terms energy: -51.164278 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -2.021 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -241.050711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.050711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.415398 (E_RNA) where: Base-Base interactions energy: -154.104 where: short stacking energy: -69.569 Base-Backbone interact. energy: -0.104 local terms energy: -89.200614 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -232.944067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.944067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.130418 (E_RNA) where: Base-Base interactions energy: -158.728 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.700 local terms energy: -73.701792 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -17.103 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: 6 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -221.355012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.355012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.556197 (E_RNA) where: Base-Base interactions energy: -147.191 where: short stacking energy: -52.481 Base-Backbone interact. energy: -0.007 local terms energy: -74.358147 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -7.907 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -200.656500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.656500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.201936 (E_RNA) where: Base-Base interactions energy: -136.169 where: short stacking energy: -57.020 Base-Backbone interact. energy: 0.546 local terms energy: -66.080080 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 0.545 (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: 3 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -177.000764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.000764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.429973 (E_RNA) where: Base-Base interactions energy: -112.188 where: short stacking energy: -39.476 Base-Backbone interact. energy: -0.757 local terms energy: -64.484441 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -157.222247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.222247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.874742 (E_RNA) where: Base-Base interactions energy: -109.973 where: short stacking energy: -42.408 Base-Backbone interact. energy: -0.258 local terms energy: -54.981459 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -9.764 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -182.808437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.808437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.997122 (E_RNA) where: Base-Base interactions energy: -127.949 where: short stacking energy: -46.986 Base-Backbone interact. energy: -0.284 local terms energy: -58.764351 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 4.189 (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: 318 Temperature: 1.350000 Total energy: -129.859508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.859508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.580039 (E_RNA) where: Base-Base interactions energy: -81.971 where: short stacking energy: -30.608 Base-Backbone interact. energy: -0.309 local terms energy: -54.753709 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -244.817876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.817876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.131898 (E_RNA) where: Base-Base interactions energy: -153.857 where: short stacking energy: -70.227 Base-Backbone interact. energy: -0.339 local terms energy: -90.936337 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -234.776203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.776203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.833264 (E_RNA) where: Base-Base interactions energy: -154.146 where: short stacking energy: -65.102 Base-Backbone interact. energy: -0.116 local terms energy: -80.571615 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -228.357005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.357005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.623005 (E_RNA) where: Base-Base interactions energy: -152.154 where: short stacking energy: -63.390 Base-Backbone interact. energy: -0.560 local terms energy: -76.224875 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -195.767850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.767850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.994664 (E_RNA) where: Base-Base interactions energy: -128.947 where: short stacking energy: -45.213 Base-Backbone interact. energy: -0.596 local terms energy: -66.451351 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -11.885 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -9.962 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: 3 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -184.058622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.058622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.158069 (E_RNA) where: Base-Base interactions energy: -123.417 where: short stacking energy: -49.293 Base-Backbone interact. energy: -1.161 local terms energy: -59.698643 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -175.586117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.586117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.406387 (E_RNA) where: Base-Base interactions energy: -115.410 where: short stacking energy: -44.645 Base-Backbone interact. energy: -0.261 local terms energy: -65.032701 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -13.171 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -156.761248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.761248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.750057 (E_RNA) where: Base-Base interactions energy: -107.555 where: short stacking energy: -35.252 Base-Backbone interact. energy: -0.214 local terms energy: -51.984245 where: bonds (distance) C4'-P energy: -6.754 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -155.723873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.723873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.797344 (E_RNA) where: Base-Base interactions energy: -107.479 where: short stacking energy: -42.254 Base-Backbone interact. energy: 0.554 local terms energy: -54.149165 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -1.579 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -250.783854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.783854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.930900 (E_RNA) where: Base-Base interactions energy: -156.930 where: short stacking energy: -75.322 Base-Backbone interact. energy: -0.530 local terms energy: -94.516471 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -22.809 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -235.034396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.034396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.159471 (E_RNA) where: Base-Base interactions energy: -154.305 where: short stacking energy: -63.260 Base-Backbone interact. energy: 0.556 local terms energy: -82.410863 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -15.392 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -228.400115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.400115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.441080 (E_RNA) where: Base-Base interactions energy: -148.806 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.483 local terms energy: -79.152210 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -12.368 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: 320 Temperature: 1.092857 Total energy: -191.726470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.726470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.950712 (E_RNA) where: Base-Base interactions energy: -119.428 where: short stacking energy: -44.487 Base-Backbone interact. energy: -0.474 local terms energy: -73.287122 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -188.889187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.889187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.494292 (E_RNA) where: Base-Base interactions energy: -117.341 where: short stacking energy: -47.248 Base-Backbone interact. energy: 1.575 local terms energy: -74.799221 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -15.943 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -157.042579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.042579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.759365 (E_RNA) where: Base-Base interactions energy: -107.279 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.071 local terms energy: -52.408773 where: bonds (distance) C4'-P energy: -8.022 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -155.020438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.020438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.581087 (E_RNA) where: Base-Base interactions energy: -109.205 where: short stacking energy: -51.899 Base-Backbone interact. energy: -0.089 local terms energy: -56.791713 where: bonds (distance) C4'-P energy: -8.961 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 9.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -166.555841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.555841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.054976 (E_RNA) where: Base-Base interactions energy: -104.936 where: short stacking energy: -34.584 Base-Backbone interact. energy: -1.054 local terms energy: -66.955131 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -250.673604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.673604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.730426 (E_RNA) where: Base-Base interactions energy: -165.897 where: short stacking energy: -75.665 Base-Backbone interact. energy: -0.192 local terms energy: -86.031404 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -219.501149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.501149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.667622 (E_RNA) where: Base-Base interactions energy: -147.182 where: short stacking energy: -61.553 Base-Backbone interact. energy: -0.405 local terms energy: -72.080333 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -221.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.714788 (E_RNA) where: Base-Base interactions energy: -143.157 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.001 local terms energy: -78.556599 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -15.110 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: 3 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -199.752121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.752121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.068367 (E_RNA) where: Base-Base interactions energy: -127.194 where: short stacking energy: -51.068 Base-Backbone interact. energy: -0.736 local terms energy: -73.762364 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -191.796438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.796438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.672862 (E_RNA) where: Base-Base interactions energy: -123.790 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.266 local terms energy: -70.747530 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -132.265469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.265469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.278581 (E_RNA) where: Base-Base interactions energy: -80.864 where: short stacking energy: -19.943 Base-Backbone interact. energy: 0.505 local terms energy: -61.430489 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 9.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -153.432196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.432196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.891916 (E_RNA) where: Base-Base interactions energy: -106.185 where: short stacking energy: -30.840 Base-Backbone interact. energy: -0.240 local terms energy: -48.467057 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -6.181 flat angles P-C4'-P energy: -0.548 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -142.734675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.734675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.817010 (E_RNA) where: Base-Base interactions energy: -96.322 where: short stacking energy: -31.893 Base-Backbone interact. energy: -0.971 local terms energy: -51.802592 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -9.139 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -248.627920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.627920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.690394 (E_RNA) where: Base-Base interactions energy: -160.514 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.266 local terms energy: -87.910311 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -224.928072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.928072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.142466 (E_RNA) where: Base-Base interactions energy: -142.246 where: short stacking energy: -58.376 Base-Backbone interact. energy: -0.246 local terms energy: -82.651059 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -220.180677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.180677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.217681 (E_RNA) where: Base-Base interactions energy: -144.673 where: short stacking energy: -57.611 Base-Backbone interact. energy: -0.363 local terms energy: -75.181464 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -207.019346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.019346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.646623 (E_RNA) where: Base-Base interactions energy: -133.470 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.874 local terms energy: -74.302844 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -186.502425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.502425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.891380 (E_RNA) where: Base-Base interactions energy: -128.535 where: short stacking energy: -51.932 Base-Backbone interact. energy: -0.242 local terms energy: -60.358251 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -12.984 flat angles C4'-P-C4' energy: -10.810 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -146.083634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.083634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.475177 (E_RNA) where: Base-Base interactions energy: -93.820 where: short stacking energy: -37.333 Base-Backbone interact. energy: 1.165 local terms energy: -56.820506 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -9.619 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -174.798918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.798918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.920429 (E_RNA) where: Base-Base interactions energy: -108.053 where: short stacking energy: -38.957 Base-Backbone interact. energy: -0.030 local terms energy: -69.837846 where: bonds (distance) C4'-P energy: -9.181 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -10.924 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -132.245307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.245307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.125247 (E_RNA) where: Base-Base interactions energy: -87.515 where: short stacking energy: -28.461 Base-Backbone interact. energy: -1.421 local terms energy: -47.189299 where: bonds (distance) C4'-P energy: -7.987 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -243.382019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.382019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.700191 (E_RNA) where: Base-Base interactions energy: -167.910 where: short stacking energy: -78.315 Base-Backbone interact. energy: 0.225 local terms energy: -76.015746 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -220.571164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.571164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.839846 (E_RNA) where: Base-Base interactions energy: -148.730 where: short stacking energy: -61.590 Base-Backbone interact. energy: 2.186 local terms energy: -74.295406 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -221.235351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.235351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.588113 (E_RNA) where: Base-Base interactions energy: -144.821 where: short stacking energy: -63.249 Base-Backbone interact. energy: -0.394 local terms energy: -76.373469 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -201.506351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.506351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.982069 (E_RNA) where: Base-Base interactions energy: -136.608 where: short stacking energy: -54.259 Base-Backbone interact. energy: -0.577 local terms energy: -65.797194 where: bonds (distance) C4'-P energy: -10.229 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -199.925087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.925087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.175255 (E_RNA) where: Base-Base interactions energy: -127.612 where: short stacking energy: -46.895 Base-Backbone interact. energy: -0.411 local terms energy: -72.152004 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -10.904 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -165.668142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.668142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.267693 (E_RNA) where: Base-Base interactions energy: -102.422 where: short stacking energy: -35.880 Base-Backbone interact. energy: -0.196 local terms energy: -64.650134 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -9.696 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -161.299824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.299824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.021751 (E_RNA) where: Base-Base interactions energy: -106.065 where: short stacking energy: -38.839 Base-Backbone interact. energy: -0.288 local terms energy: -59.668627 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -1.775 tors. eta vs tors. theta energy: -7.947 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -119.529040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.529040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.118002 (E_RNA) where: Base-Base interactions energy: -80.361 where: short stacking energy: -29.097 Base-Backbone interact. energy: -0.790 local terms energy: -45.967067 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -7.258 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -247.017823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.017823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.108465 (E_RNA) where: Base-Base interactions energy: -158.235 where: short stacking energy: -72.032 Base-Backbone interact. energy: -0.342 local terms energy: -88.531505 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -236.595133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.595133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.794362 (E_RNA) where: Base-Base interactions energy: -156.654 where: short stacking energy: -67.877 Base-Backbone interact. energy: -0.079 local terms energy: -80.061720 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -19.294 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: 5 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -209.291134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.291134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.401062 (E_RNA) where: Base-Base interactions energy: -140.031 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.398 local terms energy: -68.972199 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -198.390433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.390433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.306731 (E_RNA) where: Base-Base interactions energy: -130.558 where: short stacking energy: -55.906 Base-Backbone interact. energy: -1.112 local terms energy: -68.790645 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -3.360 tors. eta vs tors. theta energy: -16.038 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -192.182616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.182616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.097754 (E_RNA) where: Base-Base interactions energy: -129.651 where: short stacking energy: -52.665 Base-Backbone interact. energy: -0.315 local terms energy: -63.131287 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -204.061774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.061774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.096624 (E_RNA) where: Base-Base interactions energy: -131.800 where: short stacking energy: -53.090 Base-Backbone interact. energy: -0.460 local terms energy: -71.837186 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -141.988681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.988681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.894342 (E_RNA) where: Base-Base interactions energy: -86.163 where: short stacking energy: -31.358 Base-Backbone interact. energy: -0.659 local terms energy: -57.072460 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -8.881 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -152.336049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.336049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.099184 (E_RNA) where: Base-Base interactions energy: -106.835 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.254 local terms energy: -51.064263 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -6.767 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -240.275575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.275575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.650736 (E_RNA) where: Base-Base interactions energy: -147.671 where: short stacking energy: -68.308 Base-Backbone interact. energy: -0.381 local terms energy: -92.598137 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -21.276 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: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -226.974330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.974330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.584651 (E_RNA) where: Base-Base interactions energy: -140.546 where: short stacking energy: -64.259 Base-Backbone interact. energy: -0.251 local terms energy: -86.787844 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -222.743470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.743470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.119075 (E_RNA) where: Base-Base interactions energy: -154.407 where: short stacking energy: -65.430 Base-Backbone interact. energy: -0.621 local terms energy: -68.091023 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -171.805881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.805881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.059312 (E_RNA) where: Base-Base interactions energy: -104.972 where: short stacking energy: -38.302 Base-Backbone interact. energy: -0.510 local terms energy: -68.576759 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 2.253 (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: 3 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -196.616935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.616935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.955609 (E_RNA) where: Base-Base interactions energy: -133.542 where: short stacking energy: -52.905 Base-Backbone interact. energy: -0.508 local terms energy: -65.622973 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -187.510636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.510636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.753126 (E_RNA) where: Base-Base interactions energy: -126.515 where: short stacking energy: -43.462 Base-Backbone interact. energy: 0.947 local terms energy: -62.904139 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -125.087966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.087966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.284747 (E_RNA) where: Base-Base interactions energy: -70.638 where: short stacking energy: -29.532 Base-Backbone interact. energy: -0.357 local terms energy: -60.596686 where: bonds (distance) C4'-P energy: -10.982 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -148.774582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.774582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.901946 (E_RNA) where: Base-Base interactions energy: -99.769 where: short stacking energy: -37.232 Base-Backbone interact. energy: -0.955 local terms energy: -55.047788 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -5.282 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -237.044298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.044298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.197265 (E_RNA) where: Base-Base interactions energy: -157.028 where: short stacking energy: -70.542 Base-Backbone interact. energy: -0.412 local terms energy: -79.757122 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -231.032033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.032033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.033421 (E_RNA) where: Base-Base interactions energy: -150.651 where: short stacking energy: -65.043 Base-Backbone interact. energy: -0.311 local terms energy: -80.071141 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -216.109728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.109728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.159193 (E_RNA) where: Base-Base interactions energy: -140.400 where: short stacking energy: -57.457 Base-Backbone interact. energy: -0.420 local terms energy: -75.339001 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -168.844089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.844089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.302081 (E_RNA) where: Base-Base interactions energy: -106.696 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.535 local terms energy: -64.421814 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -190.680298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.680298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.979017 (E_RNA) where: Base-Base interactions energy: -135.043 where: short stacking energy: -54.196 Base-Backbone interact. energy: -0.826 local terms energy: -59.837501 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.727 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -168.419365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.419365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.008330 (E_RNA) where: Base-Base interactions energy: -110.738 where: short stacking energy: -38.996 Base-Backbone interact. energy: -0.424 local terms energy: -60.744496 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -145.161863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.161863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.775562 (E_RNA) where: Base-Base interactions energy: -94.338 where: short stacking energy: -32.468 Base-Backbone interact. energy: -0.449 local terms energy: -54.490139 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -12.522 flat angles C4'-P-C4' energy: -4.401 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -9.850 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -127.748146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.748146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.709091 (E_RNA) where: Base-Base interactions energy: -79.291 where: short stacking energy: -34.667 Base-Backbone interact. energy: 0.001 local terms energy: -53.798505 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -241.184932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.184932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.616881 (E_RNA) where: Base-Base interactions energy: -154.828 where: short stacking energy: -74.510 Base-Backbone interact. energy: -0.431 local terms energy: -86.357762 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -221.671490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.671490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.009454 (E_RNA) where: Base-Base interactions energy: -149.016 where: short stacking energy: -57.166 Base-Backbone interact. energy: -0.438 local terms energy: -72.555227 where: bonds (distance) C4'-P energy: -9.190 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -202.428749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.428749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.120422 (E_RNA) where: Base-Base interactions energy: -139.699 where: short stacking energy: -53.090 Base-Backbone interact. energy: -0.161 local terms energy: -63.260100 where: bonds (distance) C4'-P energy: -8.476 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -201.876881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.876881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.172039 (E_RNA) where: Base-Base interactions energy: -131.300 where: short stacking energy: -52.601 Base-Backbone interact. energy: 1.993 local terms energy: -76.049540 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -165.360533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.360533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.703822 (E_RNA) where: Base-Base interactions energy: -102.300 where: short stacking energy: -46.077 Base-Backbone interact. energy: -0.505 local terms energy: -65.898712 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -171.005342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.005342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.624784 (E_RNA) where: Base-Base interactions energy: -110.587 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.199 local terms energy: -62.839350 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -9.880 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -181.352905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.352905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.986798 (E_RNA) where: Base-Base interactions energy: -122.753 where: short stacking energy: -48.190 Base-Backbone interact. energy: -0.674 local terms energy: -58.852571 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -137.460199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.460199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.595803 (E_RNA) where: Base-Base interactions energy: -94.509 where: short stacking energy: -24.588 Base-Backbone interact. energy: -0.389 local terms energy: -48.697932 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -228.626398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.626398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.028072 (E_RNA) where: Base-Base interactions energy: -150.157 where: short stacking energy: -63.155 Base-Backbone interact. energy: -0.160 local terms energy: -78.711426 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -20.181 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -228.361530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.361530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.539513 (E_RNA) where: Base-Base interactions energy: -154.067 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.582 local terms energy: -74.175951 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -201.692458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.692458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.771154 (E_RNA) where: Base-Base interactions energy: -147.366 where: short stacking energy: -56.561 Base-Backbone interact. energy: 0.085 local terms energy: -57.948568 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: 0.192 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -195.404977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.404977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.812192 (E_RNA) where: Base-Base interactions energy: -129.988 where: short stacking energy: -49.328 Base-Backbone interact. energy: -0.399 local terms energy: -65.425022 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -170.398924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.398924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.146892 (E_RNA) where: Base-Base interactions energy: -120.025 where: short stacking energy: -38.136 Base-Backbone interact. energy: 1.489 local terms energy: -53.923259 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -11.016 flat angles C4'-P-C4' energy: -13.254 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -158.987100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.987100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.968535 (E_RNA) where: Base-Base interactions energy: -94.728 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.024 local terms energy: -68.802111 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -176.240733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.240733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.683644 (E_RNA) where: Base-Base interactions energy: -119.839 where: short stacking energy: -40.836 Base-Backbone interact. energy: 0.104 local terms energy: -57.948819 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -10.066 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 1.443 (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: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -133.696823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.696823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.431481 (E_RNA) where: Base-Base interactions energy: -91.217 where: short stacking energy: -26.683 Base-Backbone interact. energy: -0.767 local terms energy: -45.447498 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -0.844 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -238.651938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.651938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.999539 (E_RNA) where: Base-Base interactions energy: -158.891 where: short stacking energy: -70.676 Base-Backbone interact. energy: -0.286 local terms energy: -80.167915 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -12.624 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -216.194102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.194102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.258917 (E_RNA) where: Base-Base interactions energy: -141.710 where: short stacking energy: -62.762 Base-Backbone interact. energy: -0.632 local terms energy: -73.955981 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -226.792898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.792898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.087083 (E_RNA) where: Base-Base interactions energy: -144.636 where: short stacking energy: -59.397 Base-Backbone interact. energy: -0.516 local terms energy: -81.934968 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -188.848257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.848257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.545822 (E_RNA) where: Base-Base interactions energy: -120.288 where: short stacking energy: -48.003 Base-Backbone interact. energy: 2.506 local terms energy: -71.763609 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -11.677 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -177.650507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.650507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.784447 (E_RNA) where: Base-Base interactions energy: -115.043 where: short stacking energy: -41.440 Base-Backbone interact. energy: 0.363 local terms energy: -63.541081 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -177.130918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.130918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.635631 (E_RNA) where: Base-Base interactions energy: -113.687 where: short stacking energy: -42.022 Base-Backbone interact. energy: -0.410 local terms energy: -65.538992 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -9.754 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: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -141.428719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.428719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.671119 (E_RNA) where: Base-Base interactions energy: -86.242 where: short stacking energy: -28.577 Base-Backbone interact. energy: -0.096 local terms energy: -57.639850 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -3.368 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -141.406530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.406530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.508153 (E_RNA) where: Base-Base interactions energy: -75.874 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.406 local terms energy: -69.227996 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -242.163059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.163059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.211308 (E_RNA) where: Base-Base interactions energy: -163.494 where: short stacking energy: -72.513 Base-Backbone interact. energy: -0.211 local terms energy: -80.088907 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -234.085435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.085435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.179496 (E_RNA) where: Base-Base interactions energy: -153.948 where: short stacking energy: -63.354 Base-Backbone interact. energy: -0.638 local terms energy: -82.367639 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -189.323471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.323471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.296447 (E_RNA) where: Base-Base interactions energy: -136.179 where: short stacking energy: -54.642 Base-Backbone interact. energy: -0.136 local terms energy: -54.196302 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -5.838 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -218.940373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.940373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.211086 (E_RNA) where: Base-Base interactions energy: -148.257 where: short stacking energy: -58.675 Base-Backbone interact. energy: -0.443 local terms energy: -70.511378 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -14.999 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: 4 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -179.227138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.227138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.007370 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -40.163 Base-Backbone interact. energy: 0.094 local terms energy: -61.377841 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -177.312729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.312729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.343520 (E_RNA) where: Base-Base interactions energy: -122.464 where: short stacking energy: -43.668 Base-Backbone interact. energy: -0.360 local terms energy: -54.519641 where: bonds (distance) C4'-P energy: -6.816 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -153.582978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.582978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.258576 (E_RNA) where: Base-Base interactions energy: -98.664 where: short stacking energy: -41.332 Base-Backbone interact. energy: -0.490 local terms energy: -61.104428 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 6.676 (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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -133.443914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.443914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.394691 (E_RNA) where: Base-Base interactions energy: -94.813 where: short stacking energy: -30.326 Base-Backbone interact. energy: -0.685 local terms energy: -39.896600 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -2.439 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -242.719884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.719884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.906369 (E_RNA) where: Base-Base interactions energy: -160.523 where: short stacking energy: -74.924 Base-Backbone interact. energy: -0.217 local terms energy: -84.154945 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -210.876536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.876536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.443220 (E_RNA) where: Base-Base interactions energy: -145.757 where: short stacking energy: -57.090 Base-Backbone interact. energy: -0.734 local terms energy: -67.504488 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -203.461027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.461027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.561854 (E_RNA) where: Base-Base interactions energy: -142.708 where: short stacking energy: -58.853 Base-Backbone interact. energy: -0.165 local terms energy: -61.264453 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -222.171293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.171293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.597650 (E_RNA) where: Base-Base interactions energy: -147.046 where: short stacking energy: -58.699 Base-Backbone interact. energy: -0.384 local terms energy: -75.167293 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -20.305 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: 4 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -183.323131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.323131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.495757 (E_RNA) where: Base-Base interactions energy: -119.052 where: short stacking energy: -48.015 Base-Backbone interact. energy: -0.366 local terms energy: -66.077960 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -188.655308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.655308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.915628 (E_RNA) where: Base-Base interactions energy: -120.372 where: short stacking energy: -40.357 Base-Backbone interact. energy: -0.516 local terms energy: -68.028400 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -153.384379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.384379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.655035 (E_RNA) where: Base-Base interactions energy: -103.315 where: short stacking energy: -46.696 Base-Backbone interact. energy: -0.483 local terms energy: -55.438367 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -10.014 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -124.122257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.122257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.385143 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -38.606 Base-Backbone interact. energy: -0.238 local terms energy: -48.837769 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -3.166 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 8.263 (S_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: 332 Temperature: 0.900000 Total energy: -227.172839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.172839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.357233 (E_RNA) where: Base-Base interactions energy: -148.977 where: short stacking energy: -59.345 Base-Backbone interact. energy: -0.782 local terms energy: -78.174555 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -233.015635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.015635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.566324 (E_RNA) where: Base-Base interactions energy: -154.001 where: short stacking energy: -67.441 Base-Backbone interact. energy: -0.365 local terms energy: -79.390712 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -220.769655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.769655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.171743 (E_RNA) where: Base-Base interactions energy: -148.649 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.309 local terms energy: -72.213825 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -194.197819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.197819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.600230 (E_RNA) where: Base-Base interactions energy: -136.077 where: short stacking energy: -53.310 Base-Backbone interact. energy: 1.911 local terms energy: -60.968605 where: bonds (distance) C4'-P energy: -9.657 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -185.729614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.729614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.006610 (E_RNA) where: Base-Base interactions energy: -130.511 where: short stacking energy: -45.592 Base-Backbone interact. energy: -0.782 local terms energy: -54.713167 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -6.991 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -187.854396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.854396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.843815 (E_RNA) where: Base-Base interactions energy: -118.956 where: short stacking energy: -47.680 Base-Backbone interact. energy: 1.692 local terms energy: -75.065020 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -147.428960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.428960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.840821 (E_RNA) where: Base-Base interactions energy: -93.721 where: short stacking energy: -36.761 Base-Backbone interact. energy: -0.258 local terms energy: -58.991004 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -9.124 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 5.412 (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: 332 Temperature: 1.350000 Total energy: -124.327022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.327022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.116093 (E_RNA) where: Base-Base interactions energy: -78.916 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.262 local terms energy: -53.526751 where: bonds (distance) C4'-P energy: -6.729 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 7.789 (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: 333 Temperature: 0.900000 Total energy: -220.153713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.153713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.241843 (E_RNA) where: Base-Base interactions energy: -146.680 where: short stacking energy: -61.534 Base-Backbone interact. energy: -0.904 local terms energy: -73.974341 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -240.485838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.485838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.674186 (E_RNA) where: Base-Base interactions energy: -155.349 where: short stacking energy: -67.465 Base-Backbone interact. energy: -0.483 local terms energy: -84.842487 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -222.087754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.087754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.463342 (E_RNA) where: Base-Base interactions energy: -144.836 where: short stacking energy: -62.307 Base-Backbone interact. energy: 0.116 local terms energy: -77.743883 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -210.071416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.071416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.812742 (E_RNA) where: Base-Base interactions energy: -132.205 where: short stacking energy: -54.727 Base-Backbone interact. energy: 0.383 local terms energy: -78.990184 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -14.545 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -189.180958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.180958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.327897 (E_RNA) where: Base-Base interactions energy: -127.049 where: short stacking energy: -50.226 Base-Backbone interact. energy: 0.537 local terms energy: -62.816604 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -6.711 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: 333 Temperature: 1.221429 Total energy: -144.235265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.235265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.116721 (E_RNA) where: Base-Base interactions energy: -99.209 where: short stacking energy: -38.340 Base-Backbone interact. energy: -0.121 local terms energy: -54.450398 where: bonds (distance) C4'-P energy: -6.482 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -8.166 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -167.213288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.213288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.660979 (E_RNA) where: Base-Base interactions energy: -115.742 where: short stacking energy: -46.029 Base-Backbone interact. energy: -0.181 local terms energy: -52.737623 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -109.867764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.867764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.145395 (E_RNA) where: Base-Base interactions energy: -67.505 where: short stacking energy: -25.557 Base-Backbone interact. energy: 1.003 local terms energy: -54.643276 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 11.278 (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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -242.425094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.425094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.082695 (E_RNA) where: Base-Base interactions energy: -163.189 where: short stacking energy: -70.004 Base-Backbone interact. energy: -0.329 local terms energy: -79.565413 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -18.643 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: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -215.806311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.806311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.518799 (E_RNA) where: Base-Base interactions energy: -138.453 where: short stacking energy: -55.725 Base-Backbone interact. energy: -0.704 local terms energy: -78.722228 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -235.969980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.969980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.029658 (E_RNA) where: Base-Base interactions energy: -159.752 where: short stacking energy: -69.404 Base-Backbone interact. energy: -0.272 local terms energy: -76.719295 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -192.379970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.379970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.323725 (E_RNA) where: Base-Base interactions energy: -124.100 where: short stacking energy: -54.455 Base-Backbone interact. energy: 0.497 local terms energy: -69.720434 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -13.104 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -190.821547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.821547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.874778 (E_RNA) where: Base-Base interactions energy: -127.630 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.237 local terms energy: -63.008071 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -144.737632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.737632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.702004 (E_RNA) where: Base-Base interactions energy: -90.727 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.125 local terms energy: -69.806662 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 14.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -150.994248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.994248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.056859 (E_RNA) where: Base-Base interactions energy: -94.761 where: short stacking energy: -29.277 Base-Backbone interact. energy: -0.477 local terms energy: -61.818994 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -110.736142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.736142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.547197 (E_RNA) where: Base-Base interactions energy: -74.149 where: short stacking energy: -23.019 Base-Backbone interact. energy: 1.826 local terms energy: -48.135184 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -237.772672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.772672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.436530 (E_RNA) where: Base-Base interactions energy: -162.167 where: short stacking energy: -70.435 Base-Backbone interact. energy: -0.329 local terms energy: -75.939868 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -17.979 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: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -241.085281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.085281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.514164 (E_RNA) where: Base-Base interactions energy: -157.723 where: short stacking energy: -73.325 Base-Backbone interact. energy: -0.318 local terms energy: -84.254502 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -221.882375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.882375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.946468 (E_RNA) where: Base-Base interactions energy: -143.705 where: short stacking energy: -57.792 Base-Backbone interact. energy: -0.672 local terms energy: -77.569398 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -12.574 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: 6 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -185.264297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.264297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.004587 (E_RNA) where: Base-Base interactions energy: -122.104 where: short stacking energy: -45.336 Base-Backbone interact. energy: -0.203 local terms energy: -63.698259 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -11.162 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -11.799 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -191.037975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.037975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.717019 (E_RNA) where: Base-Base interactions energy: -131.028 where: short stacking energy: -51.456 Base-Backbone interact. energy: 0.719 local terms energy: -61.408251 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -9.590 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -184.485186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.485186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.907048 (E_RNA) where: Base-Base interactions energy: -129.462 where: short stacking energy: -45.871 Base-Backbone interact. energy: -0.595 local terms energy: -54.849660 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -11.568 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -132.721401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.721401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.868171 (E_RNA) where: Base-Base interactions energy: -89.952 where: short stacking energy: -32.105 Base-Backbone interact. energy: -0.391 local terms energy: -46.640076 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -8.190 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -4.078 Dist. restrs. and SS energy: 4.147 (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: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -110.345754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.345754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.079722 (E_RNA) where: Base-Base interactions energy: -61.356 where: short stacking energy: -23.168 Base-Backbone interact. energy: -0.490 local terms energy: -56.234182 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -0.312 Dist. restrs. and SS energy: 7.734 (S_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: 336 Temperature: 0.900000 Total energy: -241.699890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.699890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.882797 (E_RNA) where: Base-Base interactions energy: -155.425 where: short stacking energy: -70.725 Base-Backbone interact. energy: -0.417 local terms energy: -86.065875 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -230.351638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.351638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.575736 (E_RNA) where: Base-Base interactions energy: -155.184 where: short stacking energy: -65.726 Base-Backbone interact. energy: -0.434 local terms energy: -75.150813 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.224 (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: 6 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -191.490743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.490743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.813608 (E_RNA) where: Base-Base interactions energy: -120.061 where: short stacking energy: -48.213 Base-Backbone interact. energy: -0.142 local terms energy: -73.610612 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -213.150596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.150596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.224618 (E_RNA) where: Base-Base interactions energy: -134.065 where: short stacking energy: -60.198 Base-Backbone interact. energy: -0.608 local terms energy: -78.569147 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -194.947620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.947620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.130104 (E_RNA) where: Base-Base interactions energy: -130.689 where: short stacking energy: -50.963 Base-Backbone interact. energy: 1.299 local terms energy: -65.739361 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -13.470 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: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -176.045528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.045528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.154464 (E_RNA) where: Base-Base interactions energy: -121.831 where: short stacking energy: -40.071 Base-Backbone interact. energy: -0.588 local terms energy: -53.736011 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -2.630 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -145.728511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.728511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.858418 (E_RNA) where: Base-Base interactions energy: -99.434 where: short stacking energy: -25.330 Base-Backbone interact. energy: -0.434 local terms energy: -48.989882 where: bonds (distance) C4'-P energy: -7.699 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -117.657177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.657177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.726471 (E_RNA) where: Base-Base interactions energy: -80.883 where: short stacking energy: -24.640 Base-Backbone interact. energy: -0.237 local terms energy: -42.606114 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -6.949 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -4.674 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -240.102154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.102154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.118688 (E_RNA) where: Base-Base interactions energy: -158.537 where: short stacking energy: -70.898 Base-Backbone interact. energy: -0.365 local terms energy: -81.965118 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -223.939514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.939514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.373231 (E_RNA) where: Base-Base interactions energy: -142.038 where: short stacking energy: -62.677 Base-Backbone interact. energy: -0.200 local terms energy: -82.442390 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -203.478821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.478821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.024430 (E_RNA) where: Base-Base interactions energy: -136.640 where: short stacking energy: -54.052 Base-Backbone interact. energy: -0.059 local terms energy: -67.585647 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -210.217376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.217376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.307170 (E_RNA) where: Base-Base interactions energy: -141.593 where: short stacking energy: -52.403 Base-Backbone interact. energy: -1.012 local terms energy: -68.761678 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -187.258030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.258030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.943638 (E_RNA) where: Base-Base interactions energy: -120.521 where: short stacking energy: -45.158 Base-Backbone interact. energy: -0.187 local terms energy: -67.235175 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -14.885 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: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -172.754539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.754539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.975257 (E_RNA) where: Base-Base interactions energy: -118.236 where: short stacking energy: -40.634 Base-Backbone interact. energy: -0.696 local terms energy: -56.410616 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -9.429 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -190.032796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.032796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.162581 (E_RNA) where: Base-Base interactions energy: -122.934 where: short stacking energy: -47.055 Base-Backbone interact. energy: -0.542 local terms energy: -66.687350 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -9.083 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -128.242311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.242311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.377888 (E_RNA) where: Base-Base interactions energy: -90.096 where: short stacking energy: -33.066 Base-Backbone interact. energy: -0.318 local terms energy: -45.964193 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -2.157 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -236.943962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.943962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.568652 (E_RNA) where: Base-Base interactions energy: -154.997 where: short stacking energy: -70.187 Base-Backbone interact. energy: -0.306 local terms energy: -82.482480 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -229.809725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.809725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.919609 (E_RNA) where: Base-Base interactions energy: -149.679 where: short stacking energy: -61.964 Base-Backbone interact. energy: -0.299 local terms energy: -80.083664 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -202.294464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.294464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.064645 (E_RNA) where: Base-Base interactions energy: -132.677 where: short stacking energy: -53.934 Base-Backbone interact. energy: 0.135 local terms energy: -70.607907 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -12.380 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -193.662625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.662625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.035651 (E_RNA) where: Base-Base interactions energy: -134.249 where: short stacking energy: -51.345 Base-Backbone interact. energy: -0.011 local terms energy: -59.775541 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -192.251577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.251577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.518836 (E_RNA) where: Base-Base interactions energy: -128.362 where: short stacking energy: -54.206 Base-Backbone interact. energy: 2.152 local terms energy: -67.308473 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 1.267 (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: 8 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -161.840553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.840553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.777208 (E_RNA) where: Base-Base interactions energy: -113.203 where: short stacking energy: -52.795 Base-Backbone interact. energy: -0.229 local terms energy: -53.345035 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -4.901 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -169.832667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.832667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.326492 (E_RNA) where: Base-Base interactions energy: -110.350 where: short stacking energy: -39.467 Base-Backbone interact. energy: -0.570 local terms energy: -60.406307 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -3.477 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -146.362152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.362152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.475412 (E_RNA) where: Base-Base interactions energy: -86.755 where: short stacking energy: -32.369 Base-Backbone interact. energy: 0.333 local terms energy: -62.053974 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -5.181 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: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -243.134619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.134619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.271939 (E_RNA) where: Base-Base interactions energy: -161.277 where: short stacking energy: -73.685 Base-Backbone interact. energy: -0.436 local terms energy: -81.559772 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -232.041264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.041264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.140340 (E_RNA) where: Base-Base interactions energy: -155.294 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.478 local terms energy: -76.958073 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -207.678891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.678891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.130173 (E_RNA) where: Base-Base interactions energy: -133.977 where: short stacking energy: -47.868 Base-Backbone interact. energy: -0.526 local terms energy: -73.980922 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -209.702105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.702105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.882522 (E_RNA) where: Base-Base interactions energy: -135.068 where: short stacking energy: -50.212 Base-Backbone interact. energy: 0.018 local terms energy: -74.832994 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -11.354 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: 3 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -179.213212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.213212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.708729 (E_RNA) where: Base-Base interactions energy: -123.014 where: short stacking energy: -43.160 Base-Backbone interact. energy: 0.499 local terms energy: -58.193682 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -1.588 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -172.738400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.738400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.534504 (E_RNA) where: Base-Base interactions energy: -114.242 where: short stacking energy: -40.356 Base-Backbone interact. energy: -0.381 local terms energy: -59.912291 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -7.096 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -125.004269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.004269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.203638 (E_RNA) where: Base-Base interactions energy: -86.544 where: short stacking energy: -30.132 Base-Backbone interact. energy: -0.485 local terms energy: -43.436846 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -7.432 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -113.242395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.242395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.185582 (E_RNA) where: Base-Base interactions energy: -72.622 where: short stacking energy: -24.616 Base-Backbone interact. energy: 0.284 local terms energy: -50.847653 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -241.646203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.646203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.813201 (E_RNA) where: Base-Base interactions energy: -158.028 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.417 local terms energy: -83.368201 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -19.192 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: 5 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -215.021151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.021151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.259342 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.277 local terms energy: -72.491319 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -207.914279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.914279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.065859 (E_RNA) where: Base-Base interactions energy: -135.551 where: short stacking energy: -58.383 Base-Backbone interact. energy: -0.110 local terms energy: -72.404934 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -204.757694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.757694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.393269 (E_RNA) where: Base-Base interactions energy: -138.415 where: short stacking energy: -62.512 Base-Backbone interact. energy: -0.775 local terms energy: -67.497326 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -189.626261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.626261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.348727 (E_RNA) where: Base-Base interactions energy: -119.370 where: short stacking energy: -48.101 Base-Backbone interact. energy: -0.751 local terms energy: -72.520342 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -189.801918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.801918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.387773 (E_RNA) where: Base-Base interactions energy: -130.144 where: short stacking energy: -45.770 Base-Backbone interact. energy: -0.483 local terms energy: -59.760177 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -9.381 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -8.897 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -127.034972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.034972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.837786 (E_RNA) where: Base-Base interactions energy: -76.494 where: short stacking energy: -26.343 Base-Backbone interact. energy: -1.322 local terms energy: -56.021227 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 6.803 (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: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -89.364163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.364163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.570946 (E_RNA) where: Base-Base interactions energy: -54.394 where: short stacking energy: -22.303 Base-Backbone interact. energy: -0.770 local terms energy: -41.406786 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 7.207 (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: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -236.111482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.111482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.343723 (E_RNA) where: Base-Base interactions energy: -153.480 where: short stacking energy: -71.947 Base-Backbone interact. energy: -0.409 local terms energy: -84.930815 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -219.550888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.550888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.909214 (E_RNA) where: Base-Base interactions energy: -139.592 where: short stacking energy: -55.810 Base-Backbone interact. energy: -0.048 local terms energy: -80.268772 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -14.885 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -214.520215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.520215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.571236 (E_RNA) where: Base-Base interactions energy: -142.513 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.456 local terms energy: -74.015314 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -216.658076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.658076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.085845 (E_RNA) where: Base-Base interactions energy: -143.208 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.767 local terms energy: -73.475169 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -173.534356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.534356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.329073 (E_RNA) where: Base-Base interactions energy: -114.777 where: short stacking energy: -45.981 Base-Backbone interact. energy: -0.334 local terms energy: -61.524383 where: bonds (distance) C4'-P energy: -9.047 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -173.966678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.966678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.459196 (E_RNA) where: Base-Base interactions energy: -112.974 where: short stacking energy: -38.655 Base-Backbone interact. energy: 0.828 local terms energy: -63.313214 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -129.271862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.271862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.086128 (E_RNA) where: Base-Base interactions energy: -86.403 where: short stacking energy: -25.876 Base-Backbone interact. energy: -0.306 local terms energy: -45.688381 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: 4.615 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -94.660614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.660614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.488112 (E_RNA) where: Base-Base interactions energy: -62.007 where: short stacking energy: -22.730 Base-Backbone interact. energy: 0.529 local terms energy: -50.009919 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -9.317 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -237.075012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.075012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.139852 (E_RNA) where: Base-Base interactions energy: -157.949 where: short stacking energy: -68.287 Base-Backbone interact. energy: -0.375 local terms energy: -80.215239 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -206.729778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.729778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.329121 (E_RNA) where: Base-Base interactions energy: -127.386 where: short stacking energy: -46.072 Base-Backbone interact. energy: -0.030 local terms energy: -79.912797 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -15.233 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -200.078593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.078593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.447465 (E_RNA) where: Base-Base interactions energy: -133.320 where: short stacking energy: -53.824 Base-Backbone interact. energy: 4.051 local terms energy: -74.014063 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -202.892842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.892842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.862028 (E_RNA) where: Base-Base interactions energy: -136.668 where: short stacking energy: -50.870 Base-Backbone interact. energy: -0.039 local terms energy: -67.154617 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -183.045732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.045732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321575 (E_RNA) where: Base-Base interactions energy: -121.368 where: short stacking energy: -47.729 Base-Backbone interact. energy: 2.283 local terms energy: -65.236661 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -180.363196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.363196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.878926 (E_RNA) where: Base-Base interactions energy: -122.856 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.009 local terms energy: -60.500124 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -91.735715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.735715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.097054 (E_RNA) where: Base-Base interactions energy: -62.441 where: short stacking energy: -20.348 Base-Backbone interact. energy: -0.895 local terms energy: -42.867373 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -4.749 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: 1.070 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -135.480637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.480637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.640990 (E_RNA) where: Base-Base interactions energy: -87.591 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.251 local terms energy: -52.041938 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -10.296 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -237.811944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.811944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.846822 (E_RNA) where: Base-Base interactions energy: -162.950 where: short stacking energy: -75.190 Base-Backbone interact. energy: -0.438 local terms energy: -75.031552 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -222.479154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.479154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.507825 (E_RNA) where: Base-Base interactions energy: -151.231 where: short stacking energy: -63.410 Base-Backbone interact. energy: -0.011 local terms energy: -71.265735 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -197.760651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.760651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.946302 (E_RNA) where: Base-Base interactions energy: -135.189 where: short stacking energy: -52.403 Base-Backbone interact. energy: -0.492 local terms energy: -62.602852 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -10.037 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -206.628587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.628587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.820728 (E_RNA) where: Base-Base interactions energy: -140.420 where: short stacking energy: -57.277 Base-Backbone interact. energy: -0.662 local terms energy: -67.639764 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -16.361 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -184.295395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.295395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.841000 (E_RNA) where: Base-Base interactions energy: -119.202 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.551 local terms energy: -65.087634 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -11.661 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -165.001441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.001441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.008421 (E_RNA) where: Base-Base interactions energy: -121.984 where: short stacking energy: -49.437 Base-Backbone interact. energy: -0.415 local terms energy: -43.609184 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -7.158 flat angles P-C4'-P energy: -0.242 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -100.211656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.211656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.101953 (E_RNA) where: Base-Base interactions energy: -67.375 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.532 local terms energy: -44.195038 where: bonds (distance) C4'-P energy: -6.178 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 11.890 (S_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: 343 Temperature: 1.350000 Total energy: -137.033452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.033452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.931833 (E_RNA) where: Base-Base interactions energy: -90.813 where: short stacking energy: -26.843 Base-Backbone interact. energy: 1.662 local terms energy: -52.934890 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -227.516427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.516427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.561192 (E_RNA) where: Base-Base interactions energy: -153.864 where: short stacking energy: -62.110 Base-Backbone interact. energy: -0.020 local terms energy: -73.677946 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -14.479 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: 1 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -235.083159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.083159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.237559 (E_RNA) where: Base-Base interactions energy: -153.035 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.061 local terms energy: -82.142256 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -19.389 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: 7 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -214.113090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.113090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.586330 (E_RNA) where: Base-Base interactions energy: -150.153 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.321 local terms energy: -64.124436 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -212.757712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.757712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.833334 (E_RNA) where: Base-Base interactions energy: -145.533 where: short stacking energy: -57.183 Base-Backbone interact. energy: -0.103 local terms energy: -67.532903 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.076 (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: 4 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -185.836435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.836435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.811473 (E_RNA) where: Base-Base interactions energy: -118.886 where: short stacking energy: -49.122 Base-Backbone interact. energy: -0.509 local terms energy: -69.416755 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -9.561 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -154.276459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.276459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.522010 (E_RNA) where: Base-Base interactions energy: -97.509 where: short stacking energy: -32.234 Base-Backbone interact. energy: -0.024 local terms energy: -57.989428 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -125.238153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.238153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.844955 (E_RNA) where: Base-Base interactions energy: -83.717 where: short stacking energy: -37.291 Base-Backbone interact. energy: -0.010 local terms energy: -55.117877 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -11.396 Dist. restrs. and SS energy: 13.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -106.921392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.921392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.474715 (E_RNA) where: Base-Base interactions energy: -70.787 where: short stacking energy: -29.866 Base-Backbone interact. energy: -0.172 local terms energy: -46.525261 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -233.695122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.695122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.725227 (E_RNA) where: Base-Base interactions energy: -153.432 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.005 local terms energy: -80.288001 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -15.815 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: 345 Temperature: 0.964286 Total energy: -221.592401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.592401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.995974 (E_RNA) where: Base-Base interactions energy: -147.775 where: short stacking energy: -60.364 Base-Backbone interact. energy: -0.269 local terms energy: -74.113992 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -236.662135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.662135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.800016 (E_RNA) where: Base-Base interactions energy: -156.730 where: short stacking energy: -69.433 Base-Backbone interact. energy: -0.161 local terms energy: -79.909131 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -194.357415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.357415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.992893 (E_RNA) where: Base-Base interactions energy: -124.335 where: short stacking energy: -52.164 Base-Backbone interact. energy: -0.310 local terms energy: -70.347713 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -194.267354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.267354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.267354 (E_RNA) where: Base-Base interactions energy: -132.245 where: short stacking energy: -46.220 Base-Backbone interact. energy: 0.661 local terms energy: -62.704804 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -3.028 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -166.652182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.652182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.585115 (E_RNA) where: Base-Base interactions energy: -108.764 where: short stacking energy: -42.010 Base-Backbone interact. energy: -0.872 local terms energy: -58.949880 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -6.048 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -90.776822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.776822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.205815 (E_RNA) where: Base-Base interactions energy: -53.650 where: short stacking energy: -19.107 Base-Backbone interact. energy: 0.403 local terms energy: -40.958989 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -5.351 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: 3.277 Dist. restrs. and SS energy: 3.429 (S_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: 345 Temperature: 1.350000 Total energy: -109.910085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.910085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.650080 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -31.238 Base-Backbone interact. energy: -0.098 local terms energy: -46.798173 where: bonds (distance) C4'-P energy: -8.431 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -8.400 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -228.150889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.150889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.322344 (E_RNA) where: Base-Base interactions energy: -149.576 where: short stacking energy: -61.953 Base-Backbone interact. energy: -0.395 local terms energy: -78.438486 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -233.861407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.861407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.950431 (E_RNA) where: Base-Base interactions energy: -156.258 where: short stacking energy: -68.862 Base-Backbone interact. energy: -0.009 local terms energy: -77.684262 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -204.436401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.436401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.756235 (E_RNA) where: Base-Base interactions energy: -137.728 where: short stacking energy: -62.795 Base-Backbone interact. energy: 0.001 local terms energy: -67.029125 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -9.604 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -14.427 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: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -219.597478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.597478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.619867 (E_RNA) where: Base-Base interactions energy: -139.522 where: short stacking energy: -57.613 Base-Backbone interact. energy: -0.115 local terms energy: -79.982654 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -192.000042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.000042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.500182 (E_RNA) where: Base-Base interactions energy: -120.949 where: short stacking energy: -50.722 Base-Backbone interact. energy: -0.048 local terms energy: -71.871080 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -177.962623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.962623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.385444 (E_RNA) where: Base-Base interactions energy: -113.500 where: short stacking energy: -45.772 Base-Backbone interact. energy: -0.703 local terms energy: -64.182876 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -135.445365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.445365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.685594 (E_RNA) where: Base-Base interactions energy: -93.119 where: short stacking energy: -28.025 Base-Backbone interact. energy: -0.434 local terms energy: -45.132581 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -104.002897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.002897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.668293 (E_RNA) where: Base-Base interactions energy: -62.481 where: short stacking energy: -13.463 Base-Backbone interact. energy: -0.150 local terms energy: -53.245365 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -5.708 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -230.982988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.982988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.047857 (E_RNA) where: Base-Base interactions energy: -150.105 where: short stacking energy: -66.294 Base-Backbone interact. energy: -0.454 local terms energy: -80.488731 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -220.329441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.329441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.425688 (E_RNA) where: Base-Base interactions energy: -151.908 where: short stacking energy: -68.458 Base-Backbone interact. energy: -0.019 local terms energy: -68.498959 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -196.597701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.597701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.468236 (E_RNA) where: Base-Base interactions energy: -139.482 where: short stacking energy: -63.027 Base-Backbone interact. energy: -0.247 local terms energy: -58.739287 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 1.871 (S_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: 347 Temperature: 1.092857 Total energy: -214.791055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.791055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.930854 (E_RNA) where: Base-Base interactions energy: -146.221 where: short stacking energy: -58.624 Base-Backbone interact. energy: -0.111 local terms energy: -68.651750 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -209.788146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.788146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.991431 (E_RNA) where: Base-Base interactions energy: -138.833 where: short stacking energy: -54.410 Base-Backbone interact. energy: -0.117 local terms energy: -71.042219 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -13.408 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: 347 Temperature: 1.221429 Total energy: -194.902125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.902125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.755662 (E_RNA) where: Base-Base interactions energy: -127.530 where: short stacking energy: -59.771 Base-Backbone interact. energy: -0.416 local terms energy: -67.810618 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -151.723357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.723357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.506624 (E_RNA) where: Base-Base interactions energy: -108.252 where: short stacking energy: -33.571 Base-Backbone interact. energy: -0.219 local terms energy: -46.682157 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -8.635 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -78.222699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.222699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.051684 (E_RNA) where: Base-Base interactions energy: -54.272 where: short stacking energy: -19.540 Base-Backbone interact. energy: -0.419 local terms energy: -32.360519 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -2.414 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -226.436627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.436627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.534703 (E_RNA) where: Base-Base interactions energy: -148.092 where: short stacking energy: -61.615 Base-Backbone interact. energy: 0.789 local terms energy: -79.510022 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -229.108261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.108261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.183179 (E_RNA) where: Base-Base interactions energy: -146.165 where: short stacking energy: -59.857 Base-Backbone interact. energy: -0.502 local terms energy: -82.516849 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -15.274 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: 1 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -213.684468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.684468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.767258 (E_RNA) where: Base-Base interactions energy: -136.255 where: short stacking energy: -56.583 Base-Backbone interact. energy: 0.368 local terms energy: -78.362365 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -205.519394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.519394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.089401 (E_RNA) where: Base-Base interactions energy: -130.186 where: short stacking energy: -56.872 Base-Backbone interact. energy: -0.258 local terms energy: -75.645318 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -194.038091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.038091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.432967 (E_RNA) where: Base-Base interactions energy: -127.148 where: short stacking energy: -50.502 Base-Backbone interact. energy: -0.551 local terms energy: -66.733877 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -11.023 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -195.465235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.465235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.849879 (E_RNA) where: Base-Base interactions energy: -126.789 where: short stacking energy: -48.428 Base-Backbone interact. energy: 0.051 local terms energy: -69.111321 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -10.190 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -134.821822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.821822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.044629 (E_RNA) where: Base-Base interactions energy: -95.548 where: short stacking energy: -36.214 Base-Backbone interact. energy: -0.342 local terms energy: -44.154936 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -5.500 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -78.516378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.516378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.384603 (E_RNA) where: Base-Base interactions energy: -44.326 where: short stacking energy: -16.320 Base-Backbone interact. energy: -0.568 local terms energy: -45.490640 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -0.518 Dist. restrs. and SS energy: 11.868 (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: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -236.093142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.093142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.354813 (E_RNA) where: Base-Base interactions energy: -156.460 where: short stacking energy: -66.415 Base-Backbone interact. energy: 0.582 local terms energy: -81.967550 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -226.474234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.474234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.492126 (E_RNA) where: Base-Base interactions energy: -142.774 where: short stacking energy: -58.941 Base-Backbone interact. energy: -0.534 local terms energy: -83.184445 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -14.758 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: 1 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -214.890639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.890639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.115265 (E_RNA) where: Base-Base interactions energy: -141.796 where: short stacking energy: -54.802 Base-Backbone interact. energy: 0.166 local terms energy: -73.609770 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -183.280373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.280373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.424602 (E_RNA) where: Base-Base interactions energy: -121.364 where: short stacking energy: -48.056 Base-Backbone interact. energy: -0.786 local terms energy: -62.274966 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -188.624374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.624374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.307695 (E_RNA) where: Base-Base interactions energy: -118.816 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.121 local terms energy: -70.370582 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -139.541201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.756156 (E_RNA) where: Base-Base interactions energy: -89.509 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.202 local terms energy: -53.044769 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -186.231355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.231355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.704422 (E_RNA) where: Base-Base interactions energy: -122.888 where: short stacking energy: -47.057 Base-Backbone interact. energy: -0.140 local terms energy: -63.676445 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -11.267 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: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -92.585058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.585058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.662725 (E_RNA) where: Base-Base interactions energy: -64.761 where: short stacking energy: -18.734 Base-Backbone interact. energy: 0.472 local terms energy: -38.374011 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -10.524 flat angles C4'-P-C4' energy: -0.956 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 10.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -236.298605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.298605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.318497 (E_RNA) where: Base-Base interactions energy: -157.211 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.039 local terms energy: -79.264627 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -215.843391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.843391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.163668 (E_RNA) where: Base-Base interactions energy: -139.886 where: short stacking energy: -56.427 Base-Backbone interact. energy: -0.515 local terms energy: -75.875620 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -198.325375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.325375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.716368 (E_RNA) where: Base-Base interactions energy: -130.662 where: short stacking energy: -49.537 Base-Backbone interact. energy: -0.996 local terms energy: -67.057573 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -198.556655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.556655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.702371 (E_RNA) where: Base-Base interactions energy: -135.568 where: short stacking energy: -46.064 Base-Backbone interact. energy: -0.289 local terms energy: -62.845095 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -174.818398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.818398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.289071 (E_RNA) where: Base-Base interactions energy: -116.910 where: short stacking energy: -48.963 Base-Backbone interact. energy: -0.083 local terms energy: -62.296821 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 4.471 (S_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: 350 Temperature: 1.221429 Total energy: -141.100169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.100169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.054967 (E_RNA) where: Base-Base interactions energy: -96.849 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.053 local terms energy: -50.153334 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 5.955 (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: 5 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -202.869341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.869341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.728661 (E_RNA) where: Base-Base interactions energy: -136.674 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.501 local terms energy: -67.553881 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -18.171 Dist. restrs. and SS energy: 1.859 (S_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: 350 Temperature: 1.350000 Total energy: -81.695319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.695319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.410823 (E_RNA) where: Base-Base interactions energy: -45.858 where: short stacking energy: -14.977 Base-Backbone interact. energy: -0.049 local terms energy: -46.503422 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 10.716 (S_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: 351 Temperature: 0.900000 Total energy: -230.907731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.907731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.197930 (E_RNA) where: Base-Base interactions energy: -152.516 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.002 local terms energy: -78.851354 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -199.151785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.151785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.751808 (E_RNA) where: Base-Base interactions energy: -127.908 where: short stacking energy: -54.498 Base-Backbone interact. energy: -1.546 local terms energy: -71.298192 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -199.701854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.701854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.889733 (E_RNA) where: Base-Base interactions energy: -134.766 where: short stacking energy: -56.342 Base-Backbone interact. energy: 1.011 local terms energy: -66.569203 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -10.525 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -178.478293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.478293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.499567 (E_RNA) where: Base-Base interactions energy: -113.977 where: short stacking energy: -44.003 Base-Backbone interact. energy: -0.313 local terms energy: -68.209724 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -8.859 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -203.690914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.690914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.160128 (E_RNA) where: Base-Base interactions energy: -139.050 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.257 local terms energy: -64.853699 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -196.529053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.529053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.225819 (E_RNA) where: Base-Base interactions energy: -124.480 where: short stacking energy: -56.438 Base-Backbone interact. energy: -0.229 local terms energy: -72.516777 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -17.276 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -152.091135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.091135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.855327 (E_RNA) where: Base-Base interactions energy: -95.174 where: short stacking energy: -26.429 Base-Backbone interact. energy: -0.120 local terms energy: -61.144428 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -89.782388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.782388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.382737 (E_RNA) where: Base-Base interactions energy: -41.568 where: short stacking energy: -15.581 Base-Backbone interact. energy: 0.455 local terms energy: -56.269424 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -223.777074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.777074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.087789 (E_RNA) where: Base-Base interactions energy: -145.259 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.450 local terms energy: -78.379505 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -13.580 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -227.883035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.883035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.192907 (E_RNA) where: Base-Base interactions energy: -150.762 where: short stacking energy: -65.911 Base-Backbone interact. energy: 0.282 local terms energy: -77.713557 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -11.863 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: 7 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -223.278382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.278382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.329264 (E_RNA) where: Base-Base interactions energy: -150.221 where: short stacking energy: -65.988 Base-Backbone interact. energy: -0.555 local terms energy: -73.920036 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -182.582047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.582047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.592810 (E_RNA) where: Base-Base interactions energy: -124.730 where: short stacking energy: -46.330 Base-Backbone interact. energy: -0.232 local terms energy: -59.631366 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -202.595589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.595589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.956331 (E_RNA) where: Base-Base interactions energy: -145.682 where: short stacking energy: -58.024 Base-Backbone interact. energy: 2.224 local terms energy: -60.807618 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -14.925 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -159.858257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.858257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.502978 (E_RNA) where: Base-Base interactions energy: -106.782 where: short stacking energy: -36.667 Base-Backbone interact. energy: -0.255 local terms energy: -56.465489 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 3.645 (S_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: 352 Temperature: 1.285714 Total energy: -174.035779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.035779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.428739 (E_RNA) where: Base-Base interactions energy: -125.260 where: short stacking energy: -58.622 Base-Backbone interact. energy: -0.274 local terms energy: -52.951846 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -10.518 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -75.395389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.395389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.844470 (E_RNA) where: Base-Base interactions energy: -40.925 where: short stacking energy: -17.130 Base-Backbone interact. energy: -0.665 local terms energy: -52.277993 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 18.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -220.029856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.029856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.166262 (E_RNA) where: Base-Base interactions energy: -141.308 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.482 local terms energy: -78.376446 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -13.496 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -219.764401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.764401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.875630 (E_RNA) where: Base-Base interactions energy: -147.719 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.106 local terms energy: -72.050598 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -205.021090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.021090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.640250 (E_RNA) where: Base-Base interactions energy: -134.334 where: short stacking energy: -55.035 Base-Backbone interact. energy: -0.782 local terms energy: -70.800249 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -207.498136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.498136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.606706 (E_RNA) where: Base-Base interactions energy: -141.419 where: short stacking energy: -58.466 Base-Backbone interact. energy: -0.436 local terms energy: -65.751230 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -13.752 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -186.355981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.355981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.468437 (E_RNA) where: Base-Base interactions energy: -129.334 where: short stacking energy: -50.597 Base-Backbone interact. energy: 0.174 local terms energy: -57.357882 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.112 (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: 5 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -177.729245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.729245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.438147 (E_RNA) where: Base-Base interactions energy: -122.847 where: short stacking energy: -47.112 Base-Backbone interact. energy: -0.137 local terms energy: -57.454266 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 2.709 (S_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: 353 Temperature: 1.285714 Total energy: -157.342082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.342082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.433020 (E_RNA) where: Base-Base interactions energy: -113.613 where: short stacking energy: -38.504 Base-Backbone interact. energy: -0.238 local terms energy: -48.288636 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -10.081 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -76.404667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.404667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.862633 (E_RNA) where: Base-Base interactions energy: -45.867 where: short stacking energy: -11.837 Base-Backbone interact. energy: -0.376 local terms energy: -41.396422 where: bonds (distance) C4'-P energy: -8.311 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -12.127 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: 2.731 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -224.786153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.786153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.032021 (E_RNA) where: Base-Base interactions energy: -147.512 where: short stacking energy: -58.067 Base-Backbone interact. energy: -0.011 local terms energy: -77.509149 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -219.499217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.499217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.629470 (E_RNA) where: Base-Base interactions energy: -142.406 where: short stacking energy: -63.661 Base-Backbone interact. energy: 1.618 local terms energy: -78.841587 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -211.405107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.405107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.850876 (E_RNA) where: Base-Base interactions energy: -144.454 where: short stacking energy: -57.062 Base-Backbone interact. energy: -0.323 local terms energy: -67.473119 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -194.204656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.204656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.678756 (E_RNA) where: Base-Base interactions energy: -131.720 where: short stacking energy: -56.253 Base-Backbone interact. energy: -0.469 local terms energy: -65.684999 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -204.250166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.250166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.653206 (E_RNA) where: Base-Base interactions energy: -142.095 where: short stacking energy: -66.985 Base-Backbone interact. energy: -0.047 local terms energy: -62.510907 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -13.833 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: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -171.938050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.938050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.626491 (E_RNA) where: Base-Base interactions energy: -105.948 where: short stacking energy: -33.319 Base-Backbone interact. energy: -0.217 local terms energy: -67.462148 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 1.688 (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: 8 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -142.713855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.713855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.653700 (E_RNA) where: Base-Base interactions energy: -85.489 where: short stacking energy: -34.991 Base-Backbone interact. energy: -0.254 local terms energy: -62.878345 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -58.086802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.086802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.194782 (E_RNA) where: Base-Base interactions energy: -28.870 where: short stacking energy: -17.955 Base-Backbone interact. energy: -0.172 local terms energy: -51.786144 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 19.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.633 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -229.805344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.805344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.893137 (E_RNA) where: Base-Base interactions energy: -151.608 where: short stacking energy: -65.243 Base-Backbone interact. energy: -0.001 local terms energy: -79.748718 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -218.600684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.600684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.794237 (E_RNA) where: Base-Base interactions energy: -145.349 where: short stacking energy: -57.721 Base-Backbone interact. energy: -0.314 local terms energy: -73.132077 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -14.245 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -220.456873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.456873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.095119 (E_RNA) where: Base-Base interactions energy: -143.833 where: short stacking energy: -62.528 Base-Backbone interact. energy: -0.516 local terms energy: -77.174371 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -210.433877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.433877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.899692 (E_RNA) where: Base-Base interactions energy: -137.960 where: short stacking energy: -56.993 Base-Backbone interact. energy: -0.049 local terms energy: -73.547830 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -204.243956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.243956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.715262 (E_RNA) where: Base-Base interactions energy: -139.453 where: short stacking energy: -57.152 Base-Backbone interact. energy: -0.119 local terms energy: -65.738883 where: bonds (distance) C4'-P energy: -9.585 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -165.168344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.168344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.721585 (E_RNA) where: Base-Base interactions energy: -104.641 where: short stacking energy: -35.613 Base-Backbone interact. energy: -0.233 local terms energy: -61.847834 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -159.076965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.076965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.036928 (E_RNA) where: Base-Base interactions energy: -98.678 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.208 local terms energy: -65.781249 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -7.049 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -77.951349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.951349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.574299 (E_RNA) where: Base-Base interactions energy: -36.288 where: short stacking energy: -24.623 Base-Backbone interact. energy: -1.105 local terms energy: -56.181555 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -1.806 Dist. restrs. and SS energy: 15.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -214.544164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.544164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.991215 (E_RNA) where: Base-Base interactions energy: -141.064 where: short stacking energy: -61.168 Base-Backbone interact. energy: -0.253 local terms energy: -73.674836 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -225.709436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.709436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.744156 (E_RNA) where: Base-Base interactions energy: -145.538 where: short stacking energy: -64.311 Base-Backbone interact. energy: -0.008 local terms energy: -80.198198 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -206.255012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.255012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.170164 (E_RNA) where: Base-Base interactions energy: -140.571 where: short stacking energy: -60.149 Base-Backbone interact. energy: -0.567 local terms energy: -67.516107 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.915 (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: 1 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -217.337393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.337393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.055262 (E_RNA) where: Base-Base interactions energy: -153.560 where: short stacking energy: -68.322 Base-Backbone interact. energy: -0.253 local terms energy: -68.874286 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -198.782124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.782124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.011606 (E_RNA) where: Base-Base interactions energy: -139.036 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.346 local terms energy: -59.987344 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -9.018 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -10.731 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -176.647973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.647973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.224878 (E_RNA) where: Base-Base interactions energy: -123.045 where: short stacking energy: -52.079 Base-Backbone interact. energy: 0.284 local terms energy: -56.897583 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -157.625313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.625313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.077141 (E_RNA) where: Base-Base interactions energy: -103.657 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.371 local terms energy: -56.140117 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -63.065471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.065471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.734191 (E_RNA) where: Base-Base interactions energy: -32.543 where: short stacking energy: -10.549 Base-Backbone interact. energy: -0.143 local terms energy: -49.048670 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 18.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -214.884064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.884064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.027019 (E_RNA) where: Base-Base interactions energy: -141.384 where: short stacking energy: -55.846 Base-Backbone interact. energy: -0.106 local terms energy: -73.536802 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -12.712 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: 357 Temperature: 0.964286 Total energy: -213.854619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.854619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.001493 (E_RNA) where: Base-Base interactions energy: -145.294 where: short stacking energy: -56.318 Base-Backbone interact. energy: -0.041 local terms energy: -68.666536 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -9.885 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: 357 Temperature: 1.028571 Total energy: -210.997550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.997550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.142428 (E_RNA) where: Base-Base interactions energy: -143.222 where: short stacking energy: -62.013 Base-Backbone interact. energy: -0.207 local terms energy: -67.713181 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -204.875513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.875513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.686493 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -56.056 Base-Backbone interact. energy: -1.163 local terms energy: -64.751842 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -198.185201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.185201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.852157 (E_RNA) where: Base-Base interactions energy: -133.152 where: short stacking energy: -55.044 Base-Backbone interact. energy: 1.013 local terms energy: -70.029312 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -164.793903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.793903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.873766 (E_RNA) where: Base-Base interactions energy: -113.024 where: short stacking energy: -40.979 Base-Backbone interact. energy: 1.670 local terms energy: -55.520737 where: bonds (distance) C4'-P energy: -6.386 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 2.080 (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: 357 Temperature: 1.285714 Total energy: -157.131592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.131592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.353226 (E_RNA) where: Base-Base interactions energy: -115.697 where: short stacking energy: -35.666 Base-Backbone interact. energy: -0.905 local terms energy: -43.808199 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -70.964599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.964599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.122771 (E_RNA) where: Base-Base interactions energy: -49.631 where: short stacking energy: -16.723 Base-Backbone interact. energy: 0.252 local terms energy: -37.743975 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -2.632 tors. eta vs tors. theta energy: 1.895 Dist. restrs. and SS energy: 16.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -209.256745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.256745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.549952 (E_RNA) where: Base-Base interactions energy: -139.675 where: short stacking energy: -61.431 Base-Backbone interact. energy: 0.380 local terms energy: -70.255310 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -13.098 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: 6 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -217.783152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.783152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.860979 (E_RNA) where: Base-Base interactions energy: -144.247 where: short stacking energy: -57.831 Base-Backbone interact. energy: 0.724 local terms energy: -75.338132 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -210.246843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.246843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.740321 (E_RNA) where: Base-Base interactions energy: -144.591 where: short stacking energy: -65.886 Base-Backbone interact. energy: -0.604 local terms energy: -67.334155 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -201.945471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.945471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.057668 (E_RNA) where: Base-Base interactions energy: -134.872 where: short stacking energy: -48.118 Base-Backbone interact. energy: -0.278 local terms energy: -67.076014 where: bonds (distance) C4'-P energy: -8.204 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -10.276 Dist. restrs. and SS energy: 0.112 (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: 7 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -198.752457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.752457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.409827 (E_RNA) where: Base-Base interactions energy: -135.803 where: short stacking energy: -55.985 Base-Backbone interact. energy: -0.330 local terms energy: -65.286537 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -163.469317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.469317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.489216 (E_RNA) where: Base-Base interactions energy: -103.341 where: short stacking energy: -43.113 Base-Backbone interact. energy: 1.183 local terms energy: -62.331315 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -150.340398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.340398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.991169 (E_RNA) where: Base-Base interactions energy: -94.039 where: short stacking energy: -29.978 Base-Backbone interact. energy: -0.221 local terms energy: -60.731192 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -3.975 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -91.329915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.329915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.883663 (E_RNA) where: Base-Base interactions energy: -57.146 where: short stacking energy: -20.838 Base-Backbone interact. energy: -0.196 local terms energy: -41.542240 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -221.939499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.939499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.038506 (E_RNA) where: Base-Base interactions energy: -138.337 where: short stacking energy: -57.815 Base-Backbone interact. energy: -0.371 local terms energy: -83.329933 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -216.463440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.463440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.918797 (E_RNA) where: Base-Base interactions energy: -147.593 where: short stacking energy: -62.852 Base-Backbone interact. energy: -0.368 local terms energy: -70.520194 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -217.638949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.638949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.371248 (E_RNA) where: Base-Base interactions energy: -139.532 where: short stacking energy: -59.013 Base-Backbone interact. energy: -0.007 local terms energy: -78.832613 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -16.665 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: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -196.881735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.881735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.409997 (E_RNA) where: Base-Base interactions energy: -135.127 where: short stacking energy: -50.232 Base-Backbone interact. energy: -0.444 local terms energy: -64.762255 where: bonds (distance) C4'-P energy: -7.527 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -200.508362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.508362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.288057 (E_RNA) where: Base-Base interactions energy: -137.357 where: short stacking energy: -61.756 Base-Backbone interact. energy: 0.546 local terms energy: -64.476626 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -181.101435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.101435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.782016 (E_RNA) where: Base-Base interactions energy: -123.438 where: short stacking energy: -49.204 Base-Backbone interact. energy: 0.275 local terms energy: -58.618598 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -10.560 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -17.118 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: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -138.865378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.865378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.333322 (E_RNA) where: Base-Base interactions energy: -96.748 where: short stacking energy: -31.740 Base-Backbone interact. energy: -0.314 local terms energy: -47.272177 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -6.874 tors. eta vs tors. theta energy: -3.228 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: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -105.760250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.760250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.016861 (E_RNA) where: Base-Base interactions energy: -64.524 where: short stacking energy: -24.582 Base-Backbone interact. energy: 1.202 local terms energy: -50.694729 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -7.068 flat angles C4'-P-C4' energy: -10.644 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -227.424326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.424326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.691135 (E_RNA) where: Base-Base interactions energy: -150.392 where: short stacking energy: -66.313 Base-Backbone interact. energy: -0.290 local terms energy: -77.427823 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -216.786203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.786203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.199554 (E_RNA) where: Base-Base interactions energy: -142.837 where: short stacking energy: -62.500 Base-Backbone interact. energy: -0.359 local terms energy: -74.050639 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -213.473206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.473206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.947522 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -65.699 Base-Backbone interact. energy: -0.005 local terms energy: -65.267494 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -14.921 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: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -206.144839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.144839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.291335 (E_RNA) where: Base-Base interactions energy: -144.094 where: short stacking energy: -52.939 Base-Backbone interact. energy: -0.324 local terms energy: -61.872959 where: bonds (distance) C4'-P energy: -8.985 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -191.622925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.622925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.136527 (E_RNA) where: Base-Base interactions energy: -126.087 where: short stacking energy: -48.467 Base-Backbone interact. energy: -0.143 local terms energy: -67.906350 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 2.514 (S_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: 360 Temperature: 1.221429 Total energy: -191.449469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.449469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.728674 (E_RNA) where: Base-Base interactions energy: -128.932 where: short stacking energy: -55.421 Base-Backbone interact. energy: -0.122 local terms energy: -62.674985 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -131.457437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.660852 (E_RNA) where: Base-Base interactions energy: -88.344 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.526 local terms energy: -50.791669 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -107.024826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.024826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.859168 (E_RNA) where: Base-Base interactions energy: -54.732 where: short stacking energy: -16.344 Base-Backbone interact. energy: -1.336 local terms energy: -57.791594 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -232.880390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.880390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.037272 (E_RNA) where: Base-Base interactions energy: -152.704 where: short stacking energy: -66.962 Base-Backbone interact. energy: -0.278 local terms energy: -80.216668 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.157 (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: 6 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -225.443313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.443313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.487760 (E_RNA) where: Base-Base interactions energy: -144.415 where: short stacking energy: -63.154 Base-Backbone interact. energy: -0.035 local terms energy: -81.037199 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -15.748 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: 3 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -213.451802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.451802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.833124 (E_RNA) where: Base-Base interactions energy: -137.783 where: short stacking energy: -50.093 Base-Backbone interact. energy: -0.378 local terms energy: -75.671860 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -185.742461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.742461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.922677 (E_RNA) where: Base-Base interactions energy: -116.237 where: short stacking energy: -48.287 Base-Backbone interact. energy: 1.590 local terms energy: -75.275640 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -15.482 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -201.849746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.849746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.636464 (E_RNA) where: Base-Base interactions energy: -122.140 where: short stacking energy: -48.676 Base-Backbone interact. energy: -0.226 local terms energy: -80.270623 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -13.412 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -166.553298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.553298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.716317 (E_RNA) where: Base-Base interactions energy: -115.493 where: short stacking energy: -40.285 Base-Backbone interact. energy: -0.393 local terms energy: -58.847333 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -153.478496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.478496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.745447 (E_RNA) where: Base-Base interactions energy: -99.343 where: short stacking energy: -38.642 Base-Backbone interact. energy: 0.127 local terms energy: -60.529226 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -10.099 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -147.292100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.292100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.662483 (E_RNA) where: Base-Base interactions energy: -104.546 where: short stacking energy: -31.592 Base-Backbone interact. energy: 2.727 local terms energy: -48.843037 where: bonds (distance) C4'-P energy: -7.966 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -222.107383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.107383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.524184 (E_RNA) where: Base-Base interactions energy: -144.636 where: short stacking energy: -59.443 Base-Backbone interact. energy: -0.010 local terms energy: -77.878813 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -225.442410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.442410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.684325 (E_RNA) where: Base-Base interactions energy: -154.987 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.518 local terms energy: -70.827051 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -9.599 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -202.265055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.265055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.868410 (E_RNA) where: Base-Base interactions energy: -129.743 where: short stacking energy: -47.379 Base-Backbone interact. energy: -0.617 local terms energy: -74.508757 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 2.603 (S_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: 362 Temperature: 1.092857 Total energy: -207.015610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.015610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.124436 (E_RNA) where: Base-Base interactions energy: -133.806 where: short stacking energy: -48.323 Base-Backbone interact. energy: -0.703 local terms energy: -72.615263 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -209.829807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.829807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.847752 (E_RNA) where: Base-Base interactions energy: -147.669 where: short stacking energy: -52.294 Base-Backbone interact. energy: -0.059 local terms energy: -64.692936 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -149.954958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.954958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.828125 (E_RNA) where: Base-Base interactions energy: -96.530 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.529 local terms energy: -56.292857 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -150.714754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.714754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.702629 (E_RNA) where: Base-Base interactions energy: -90.594 where: short stacking energy: -37.522 Base-Backbone interact. energy: 3.192 local terms energy: -67.672842 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -105.369294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.369294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.754692 (E_RNA) where: Base-Base interactions energy: -70.786 where: short stacking energy: -30.132 Base-Backbone interact. energy: -0.729 local terms energy: -38.239624 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -6.297 flat angles C4'-P-C4' energy: -4.814 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -7.384 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -222.647434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.647434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.184952 (E_RNA) where: Base-Base interactions energy: -145.788 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.177 local terms energy: -77.220037 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -15.032 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -223.178897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.178897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.519299 (E_RNA) where: Base-Base interactions energy: -144.628 where: short stacking energy: -61.553 Base-Backbone interact. energy: 0.174 local terms energy: -80.002743 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -198.945438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.945438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.155848 (E_RNA) where: Base-Base interactions energy: -131.398 where: short stacking energy: -52.329 Base-Backbone interact. energy: 1.410 local terms energy: -70.167445 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -196.521076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.521076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.629569 (E_RNA) where: Base-Base interactions energy: -129.794 where: short stacking energy: -45.118 Base-Backbone interact. energy: -0.409 local terms energy: -66.882289 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -198.853619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.853619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.433160 (E_RNA) where: Base-Base interactions energy: -133.521 where: short stacking energy: -48.020 Base-Backbone interact. energy: 0.650 local terms energy: -66.562696 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -9.714 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -10.894 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -139.397945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.397945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.944817 (E_RNA) where: Base-Base interactions energy: -89.362 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.468 local terms energy: -55.058808 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -159.144026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.144026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.895285 (E_RNA) where: Base-Base interactions energy: -108.164 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.300 local terms energy: -54.431557 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -103.518580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.518580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.194158 (E_RNA) where: Base-Base interactions energy: -61.022 where: short stacking energy: -26.835 Base-Backbone interact. energy: 0.792 local terms energy: -50.186775 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -232.411631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.411631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.706798 (E_RNA) where: Base-Base interactions energy: -155.565 where: short stacking energy: -67.738 Base-Backbone interact. energy: -0.301 local terms energy: -78.735430 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -225.166005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.166005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.493222 (E_RNA) where: Base-Base interactions energy: -148.672 where: short stacking energy: -66.236 Base-Backbone interact. energy: -0.004 local terms energy: -76.817303 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -13.831 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: 7 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -212.637471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.637471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.870683 (E_RNA) where: Base-Base interactions energy: -135.213 where: short stacking energy: -53.709 Base-Backbone interact. energy: 0.135 local terms energy: -80.415054 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -202.521980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.521980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.936611 (E_RNA) where: Base-Base interactions energy: -129.697 where: short stacking energy: -53.848 Base-Backbone interact. energy: 2.969 local terms energy: -76.208207 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -13.540 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: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -197.693079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.390255 (E_RNA) where: Base-Base interactions energy: -124.919 where: short stacking energy: -43.967 Base-Backbone interact. energy: -1.172 local terms energy: -72.299218 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -11.832 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -159.600392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.600392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.686334 (E_RNA) where: Base-Base interactions energy: -104.111 where: short stacking energy: -41.505 Base-Backbone interact. energy: -0.411 local terms energy: -63.770056 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -137.728049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.728049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.324005 (E_RNA) where: Base-Base interactions energy: -85.903 where: short stacking energy: -20.502 Base-Backbone interact. energy: -0.921 local terms energy: -56.500200 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -133.371464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.371464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.000982 (E_RNA) where: Base-Base interactions energy: -91.003 where: short stacking energy: -27.795 Base-Backbone interact. energy: -0.530 local terms energy: -45.468277 where: bonds (distance) C4'-P energy: -6.993 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -4.415 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: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -232.017808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.017808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.780379 (E_RNA) where: Base-Base interactions energy: -157.068 where: short stacking energy: -69.931 Base-Backbone interact. energy: -0.412 local terms energy: -75.765368 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -219.853961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.853961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.989014 (E_RNA) where: Base-Base interactions energy: -144.802 where: short stacking energy: -53.108 Base-Backbone interact. energy: -0.161 local terms energy: -75.306031 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -17.322 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -213.279951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.279951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.059852 (E_RNA) where: Base-Base interactions energy: -139.376 where: short stacking energy: -57.666 Base-Backbone interact. energy: -0.248 local terms energy: -75.030320 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -14.707 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -195.771543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.771543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.477627 (E_RNA) where: Base-Base interactions energy: -129.770 where: short stacking energy: -55.839 Base-Backbone interact. energy: -0.018 local terms energy: -69.516335 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -193.180231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.180231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.209154 (E_RNA) where: Base-Base interactions energy: -129.099 where: short stacking energy: -44.059 Base-Backbone interact. energy: 0.238 local terms energy: -64.347566 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -8.185 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -183.421995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.421995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.134844 (E_RNA) where: Base-Base interactions energy: -122.741 where: short stacking energy: -49.073 Base-Backbone interact. energy: -0.281 local terms energy: -64.350453 where: bonds (distance) C4'-P energy: -13.206 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -145.332394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.332394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.005241 (E_RNA) where: Base-Base interactions energy: -97.063 where: short stacking energy: -35.557 Base-Backbone interact. energy: -0.648 local terms energy: -49.872048 where: bonds (distance) C4'-P energy: -7.014 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: -1.994 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -141.171388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.171388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.100955 (E_RNA) where: Base-Base interactions energy: -95.963 where: short stacking energy: -19.588 Base-Backbone interact. energy: -1.542 local terms energy: -46.595944 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -8.152 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -1.213 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -232.424154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.424154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.692197 (E_RNA) where: Base-Base interactions energy: -150.663 where: short stacking energy: -69.901 Base-Backbone interact. energy: -0.021 local terms energy: -82.320628 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -16.522 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -228.041817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.041817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.566037 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -72.122 Base-Backbone interact. energy: -0.465 local terms energy: -70.672658 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -16.379 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: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -206.853518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.853518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.501223 (E_RNA) where: Base-Base interactions energy: -135.944 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.373 local terms energy: -72.937299 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -15.271 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -199.890490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.890490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.417735 (E_RNA) where: Base-Base interactions energy: -130.789 where: short stacking energy: -50.029 Base-Backbone interact. energy: -0.253 local terms energy: -70.602216 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -165.053061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.053061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.852355 (E_RNA) where: Base-Base interactions energy: -109.475 where: short stacking energy: -39.133 Base-Backbone interact. energy: -0.049 local terms energy: -59.329247 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 3.799 (S_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: 366 Temperature: 1.221429 Total energy: -181.540237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.540237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.740657 (E_RNA) where: Base-Base interactions energy: -126.166 where: short stacking energy: -41.266 Base-Backbone interact. energy: 2.006 local terms energy: -58.862025 where: bonds (distance) C4'-P energy: -5.782 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -120.372646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.372646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.681671 (E_RNA) where: Base-Base interactions energy: -82.624 where: short stacking energy: -21.512 Base-Backbone interact. energy: -0.743 local terms energy: -39.004266 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -7.300 flat angles C4'-P-C4' energy: -8.131 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -111.769453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.769453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.755693 (E_RNA) where: Base-Base interactions energy: -74.263 where: short stacking energy: -25.777 Base-Backbone interact. energy: -0.848 local terms energy: -40.644197 where: bonds (distance) C4'-P energy: -5.487 bonds (distance) P-C4' energy: -9.280 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 3.986 (S_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: -235.386040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.386040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.506959 (E_RNA) where: Base-Base interactions energy: -154.721 where: short stacking energy: -69.952 Base-Backbone interact. energy: -0.023 local terms energy: -83.276131 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.514 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -224.361405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.361405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.588097 (E_RNA) where: Base-Base interactions energy: -144.941 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.623 local terms energy: -79.023215 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -14.561 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -204.588894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.588894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.891304 (E_RNA) where: Base-Base interactions energy: -139.025 where: short stacking energy: -50.916 Base-Backbone interact. energy: 0.048 local terms energy: -67.167459 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -206.168768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.168768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.041555 (E_RNA) where: Base-Base interactions energy: -129.703 where: short stacking energy: -49.867 Base-Backbone interact. energy: -0.269 local terms energy: -77.072562 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -12.582 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -166.088777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.088777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.805240 (E_RNA) where: Base-Base interactions energy: -112.556 where: short stacking energy: -48.414 Base-Backbone interact. energy: -0.110 local terms energy: -56.195543 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -10.044 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -185.489112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.489112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.728288 (E_RNA) where: Base-Base interactions energy: -122.219 where: short stacking energy: -45.618 Base-Backbone interact. energy: -0.631 local terms energy: -63.389492 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -115.571608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.326667 (E_RNA) where: Base-Base interactions energy: -74.970 where: short stacking energy: -30.306 Base-Backbone interact. energy: -0.508 local terms energy: -48.848458 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -130.666756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.666756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.892213 (E_RNA) where: Base-Base interactions energy: -92.214 where: short stacking energy: -29.675 Base-Backbone interact. energy: -0.278 local terms energy: -41.400156 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -232.103395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.103395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.333457 (E_RNA) where: Base-Base interactions energy: -157.386 where: short stacking energy: -74.590 Base-Backbone interact. energy: 0.074 local terms energy: -75.338326 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -236.860642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.860642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.261969 (E_RNA) where: Base-Base interactions energy: -163.330 where: short stacking energy: -74.111 Base-Backbone interact. energy: -0.014 local terms energy: -78.584775 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -203.067812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.067812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.413495 (E_RNA) where: Base-Base interactions energy: -138.638 where: short stacking energy: -52.976 Base-Backbone interact. energy: -0.187 local terms energy: -67.140652 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -204.456603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.456603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.616437 (E_RNA) where: Base-Base interactions energy: -132.652 where: short stacking energy: -52.466 Base-Backbone interact. energy: -0.231 local terms energy: -71.733761 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -188.177553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.177553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.414496 (E_RNA) where: Base-Base interactions energy: -131.858 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.434 local terms energy: -59.780958 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -5.083 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -164.988591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.988591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.693723 (E_RNA) where: Base-Base interactions energy: -100.874 where: short stacking energy: -38.157 Base-Backbone interact. energy: 0.517 local terms energy: -68.590265 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -10.855 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -143.295812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.295812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.117980 (E_RNA) where: Base-Base interactions energy: -96.515 where: short stacking energy: -30.081 Base-Backbone interact. energy: 3.454 local terms energy: -53.057317 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -105.589880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.108272 (E_RNA) where: Base-Base interactions energy: -74.813 where: short stacking energy: -26.364 Base-Backbone interact. energy: -0.543 local terms energy: -38.751914 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -11.096 flat angles C4'-P-C4' energy: -4.131 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: 0.394 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -237.457215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.457215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.868644 (E_RNA) where: Base-Base interactions energy: -158.680 where: short stacking energy: -69.462 Base-Backbone interact. energy: -0.513 local terms energy: -78.675015 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -234.293319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.293319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.928760 (E_RNA) where: Base-Base interactions energy: -155.714 where: short stacking energy: -65.886 Base-Backbone interact. energy: -0.047 local terms energy: -80.829542 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -208.448729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.448729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.724936 (E_RNA) where: Base-Base interactions energy: -135.061 where: short stacking energy: -55.958 Base-Backbone interact. energy: -0.637 local terms energy: -75.270766 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.276 (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: 3 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -184.022828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.022828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.194833 (E_RNA) where: Base-Base interactions energy: -119.355 where: short stacking energy: -44.633 Base-Backbone interact. energy: -0.589 local terms energy: -66.843931 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -189.453508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.453508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.811914 (E_RNA) where: Base-Base interactions energy: -119.227 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.085 local terms energy: -71.500707 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -174.160677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.160677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.811515 (E_RNA) where: Base-Base interactions energy: -120.230 where: short stacking energy: -55.541 Base-Backbone interact. energy: -0.202 local terms energy: -68.412313 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 11.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -125.906001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.906001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.141498 (E_RNA) where: Base-Base interactions energy: -81.417 where: short stacking energy: -29.633 Base-Backbone interact. energy: 0.283 local terms energy: -54.007363 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -109.930754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.930754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.191804 (E_RNA) where: Base-Base interactions energy: -67.298 where: short stacking energy: -18.446 Base-Backbone interact. energy: -0.373 local terms energy: -53.658951 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -0.533 Dist. restrs. and SS energy: 10.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -237.367593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.367593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.436154 (E_RNA) where: Base-Base interactions energy: -156.413 where: short stacking energy: -70.985 Base-Backbone interact. energy: -0.564 local terms energy: -80.459274 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -229.474324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.474324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.911102 (E_RNA) where: Base-Base interactions energy: -148.666 where: short stacking energy: -61.775 Base-Backbone interact. energy: -0.117 local terms energy: -82.366496 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -21.346 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -210.980126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.980126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.712692 (E_RNA) where: Base-Base interactions energy: -146.554 where: short stacking energy: -56.803 Base-Backbone interact. energy: -0.424 local terms energy: -67.663472 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.928 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -193.409818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.409818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.902880 (E_RNA) where: Base-Base interactions energy: -122.087 where: short stacking energy: -40.311 Base-Backbone interact. energy: 0.001 local terms energy: -72.208715 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -156.772989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.772989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.553725 (E_RNA) where: Base-Base interactions energy: -90.218 where: short stacking energy: -36.796 Base-Backbone interact. energy: -0.376 local terms energy: -70.446660 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -187.174139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.174139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.778374 (E_RNA) where: Base-Base interactions energy: -128.874 where: short stacking energy: -47.930 Base-Backbone interact. energy: -0.185 local terms energy: -58.719868 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -9.974 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -144.361033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.361033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.071353 (E_RNA) where: Base-Base interactions energy: -89.256 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.673 local terms energy: -58.142521 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -134.467883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.467883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.683713 (E_RNA) where: Base-Base interactions energy: -97.859 where: short stacking energy: -31.029 Base-Backbone interact. energy: -0.673 local terms energy: -43.678243 where: bonds (distance) C4'-P energy: -8.397 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -3.283 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -235.542196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.542196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.621346 (E_RNA) where: Base-Base interactions energy: -159.777 where: short stacking energy: -74.275 Base-Backbone interact. energy: 0.345 local terms energy: -76.190001 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -237.474256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.474256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.550899 (E_RNA) where: Base-Base interactions energy: -155.499 where: short stacking energy: -67.585 Base-Backbone interact. energy: -0.216 local terms energy: -82.811680 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -210.403968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.403968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.046646 (E_RNA) where: Base-Base interactions energy: -139.168 where: short stacking energy: -54.893 Base-Backbone interact. energy: -0.602 local terms energy: -75.112871 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -181.689473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.689473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.276793 (E_RNA) where: Base-Base interactions energy: -116.986 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.254 local terms energy: -70.042973 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 4.587 (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: 3 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -212.212549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.212549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.246390 (E_RNA) where: Base-Base interactions energy: -143.173 where: short stacking energy: -62.323 Base-Backbone interact. energy: 0.340 local terms energy: -70.871615 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -180.269124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.269124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.815651 (E_RNA) where: Base-Base interactions energy: -109.086 where: short stacking energy: -45.849 Base-Backbone interact. energy: -0.618 local terms energy: -71.111916 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -125.865338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.865338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.925686 (E_RNA) where: Base-Base interactions energy: -83.040 where: short stacking energy: -33.596 Base-Backbone interact. energy: -0.346 local terms energy: -49.539264 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -2.894 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -133.083908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.083908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.396439 (E_RNA) where: Base-Base interactions energy: -84.339 where: short stacking energy: -26.977 Base-Backbone interact. energy: -0.057 local terms energy: -53.000337 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -243.971132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.971132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.058472 (E_RNA) where: Base-Base interactions energy: -160.861 where: short stacking energy: -76.294 Base-Backbone interact. energy: -0.187 local terms energy: -83.200738 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -233.557649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.557649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.957639 (E_RNA) where: Base-Base interactions energy: -153.791 where: short stacking energy: -67.677 Base-Backbone interact. energy: -0.433 local terms energy: -79.733515 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -15.620 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: 7 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -205.113158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.113158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.692646 (E_RNA) where: Base-Base interactions energy: -130.841 where: short stacking energy: -51.064 Base-Backbone interact. energy: -0.411 local terms energy: -77.461426 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -11.880 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -183.946878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.946878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.227793 (E_RNA) where: Base-Base interactions energy: -118.549 where: short stacking energy: -56.117 Base-Backbone interact. energy: -1.239 local terms energy: -68.439779 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 4.281 (S_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: 372 Temperature: 1.157143 Total energy: -209.748856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.748856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.170971 (E_RNA) where: Base-Base interactions energy: -132.140 where: short stacking energy: -54.091 Base-Backbone interact. energy: -0.253 local terms energy: -77.778139 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -186.019348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.019348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.657375 (E_RNA) where: Base-Base interactions energy: -133.737 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.501 local terms energy: -52.721437 where: bonds (distance) C4'-P energy: -6.950 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -7.833 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -137.080289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.080289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.985201 (E_RNA) where: Base-Base interactions energy: -93.458 where: short stacking energy: -36.534 Base-Backbone interact. energy: -0.776 local terms energy: -48.750642 where: bonds (distance) C4'-P energy: -9.694 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -112.952330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.952330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.124591 (E_RNA) where: Base-Base interactions energy: -73.673 where: short stacking energy: -32.460 Base-Backbone interact. energy: -0.032 local terms energy: -45.920034 where: bonds (distance) C4'-P energy: -7.781 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -6.993 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -243.836339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.836339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.960541 (E_RNA) where: Base-Base interactions energy: -155.734 where: short stacking energy: -67.427 Base-Backbone interact. energy: -0.030 local terms energy: -88.196228 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -20.865 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: 1 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -219.024915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.024915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.314971 (E_RNA) where: Base-Base interactions energy: -148.807 where: short stacking energy: -58.856 Base-Backbone interact. energy: -0.638 local terms energy: -69.870347 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -12.699 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: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -211.211854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.211854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.313736 (E_RNA) where: Base-Base interactions energy: -137.873 where: short stacking energy: -56.279 Base-Backbone interact. energy: -0.138 local terms energy: -75.322568 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -201.870983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.870983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.622211 (E_RNA) where: Base-Base interactions energy: -130.887 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.176 local terms energy: -71.559149 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -194.973483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.973483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.314752 (E_RNA) where: Base-Base interactions energy: -124.483 where: short stacking energy: -57.981 Base-Backbone interact. energy: -0.270 local terms energy: -74.879789 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -161.018011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.018011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.653540 (E_RNA) where: Base-Base interactions energy: -111.964 where: short stacking energy: -43.150 Base-Backbone interact. energy: -0.184 local terms energy: -54.475658 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -129.666288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.666288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.333127 (E_RNA) where: Base-Base interactions energy: -90.822 where: short stacking energy: -31.770 Base-Backbone interact. energy: 1.125 local terms energy: -45.635360 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: 0.022 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -107.946856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.946856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.443816 (E_RNA) where: Base-Base interactions energy: -54.380 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.688 local terms energy: -61.375898 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 8.497 (S_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: 374 Temperature: 0.900000 Total energy: -252.663515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.663515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.912733 (E_RNA) where: Base-Base interactions energy: -162.819 where: short stacking energy: -76.274 Base-Backbone interact. energy: -0.036 local terms energy: -90.218567 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.249 (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: 1 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -222.000861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.000861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.521342 (E_RNA) where: Base-Base interactions energy: -156.089 where: short stacking energy: -70.268 Base-Backbone interact. energy: -0.709 local terms energy: -65.723433 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -13.883 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -223.370717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.370717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.081632 (E_RNA) where: Base-Base interactions energy: -142.872 where: short stacking energy: -55.825 Base-Backbone interact. energy: -0.264 local terms energy: -81.507388 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -217.657103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.657103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.867063 (E_RNA) where: Base-Base interactions energy: -144.671 where: short stacking energy: -57.159 Base-Backbone interact. energy: -0.207 local terms energy: -72.989564 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -186.773745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.773745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.944140 (E_RNA) where: Base-Base interactions energy: -122.540 where: short stacking energy: -46.034 Base-Backbone interact. energy: -0.333 local terms energy: -67.070621 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -9.923 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -188.188988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.188988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.385837 (E_RNA) where: Base-Base interactions energy: -130.139 where: short stacking energy: -49.345 Base-Backbone interact. energy: -0.391 local terms energy: -59.197175 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -128.810855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.810855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.692703 (E_RNA) where: Base-Base interactions energy: -84.599 where: short stacking energy: -37.619 Base-Backbone interact. energy: 0.505 local terms energy: -51.634254 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -73.983829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.983829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.599360 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -10.517 Base-Backbone interact. energy: 4.160 local terms energy: -48.002083 where: bonds (distance) C4'-P energy: -8.146 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: 3.390 Dist. restrs. and SS energy: 9.616 (S_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: 375 Temperature: 0.900000 Total energy: -241.214313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.214313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.281899 (E_RNA) where: Base-Base interactions energy: -160.825 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.010 local terms energy: -80.446738 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -232.149305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.149305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.509962 (E_RNA) where: Base-Base interactions energy: -152.193 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.201 local terms energy: -80.858612 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -16.322 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -213.537545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.537545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.139471 (E_RNA) where: Base-Base interactions energy: -143.788 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.644 local terms energy: -69.706994 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -15.723 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -213.437453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.437453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.611909 (E_RNA) where: Base-Base interactions energy: -140.692 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.250 local terms energy: -75.425486 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -180.604773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.604773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.279310 (E_RNA) where: Base-Base interactions energy: -116.800 where: short stacking energy: -44.837 Base-Backbone interact. energy: -0.102 local terms energy: -70.377082 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -163.358882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.358882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.300943 (E_RNA) where: Base-Base interactions energy: -107.533 where: short stacking energy: -43.887 Base-Backbone interact. energy: 0.437 local terms energy: -58.204586 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -182.067546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.067546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.179226 (E_RNA) where: Base-Base interactions energy: -120.885 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.761 local terms energy: -61.297249 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -62.271998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.271998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.994236 (E_RNA) where: Base-Base interactions energy: -33.261 where: short stacking energy: -20.436 Base-Backbone interact. energy: -0.240 local terms energy: -49.465897 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: 3.912 Dist. restrs. and SS energy: 19.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -248.340366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.340366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.630986 (E_RNA) where: Base-Base interactions energy: -159.344 where: short stacking energy: -68.716 Base-Backbone interact. energy: -0.027 local terms energy: -89.260634 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -20.323 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -225.030258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.030258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.043744 (E_RNA) where: Base-Base interactions energy: -141.475 where: short stacking energy: -57.075 Base-Backbone interact. energy: -0.456 local terms energy: -84.416548 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -17.233 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -208.795594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.795594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.558977 (E_RNA) where: Base-Base interactions energy: -138.437 where: short stacking energy: -57.248 Base-Backbone interact. energy: -0.194 local terms energy: -71.245759 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -197.854225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.854225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.432370 (E_RNA) where: Base-Base interactions energy: -135.613 where: short stacking energy: -60.765 Base-Backbone interact. energy: -0.428 local terms energy: -62.391030 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -14.958 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: 2 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -188.359883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.359883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.746722 (E_RNA) where: Base-Base interactions energy: -122.887 where: short stacking energy: -48.243 Base-Backbone interact. energy: 0.116 local terms energy: -66.975882 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 1.387 (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: 4 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -183.589503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.589503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.431978 (E_RNA) where: Base-Base interactions energy: -120.720 where: short stacking energy: -48.462 Base-Backbone interact. energy: -0.494 local terms energy: -68.691533 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -184.889728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.889728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.140041 (E_RNA) where: Base-Base interactions energy: -119.829 where: short stacking energy: -48.982 Base-Backbone interact. energy: 1.782 local terms energy: -70.458675 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -52.482692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.482692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.247326 (E_RNA) where: Base-Base interactions energy: -33.804 where: short stacking energy: -16.392 Base-Backbone interact. energy: -0.544 local terms energy: -38.144953 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -9.096 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 18.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -241.517035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.517035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.565754 (E_RNA) where: Base-Base interactions energy: -161.146 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.006 local terms energy: -80.414566 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -212.035705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.035705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.402134 (E_RNA) where: Base-Base interactions energy: -138.445 where: short stacking energy: -53.659 Base-Backbone interact. energy: -0.203 local terms energy: -75.525100 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -230.609598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.609598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.164296 (E_RNA) where: Base-Base interactions energy: -152.542 where: short stacking energy: -59.641 Base-Backbone interact. energy: -0.234 local terms energy: -78.387660 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -17.145 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -202.934036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.934036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.984285 (E_RNA) where: Base-Base interactions energy: -139.261 where: short stacking energy: -51.199 Base-Backbone interact. energy: -0.393 local terms energy: -64.331073 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -205.234079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.234079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.734171 (E_RNA) where: Base-Base interactions energy: -133.735 where: short stacking energy: -54.475 Base-Backbone interact. energy: -0.380 local terms energy: -71.619139 where: bonds (distance) C4'-P energy: -6.340 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -17.469 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: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -208.737693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.737693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.932871 (E_RNA) where: Base-Base interactions energy: -139.611 where: short stacking energy: -60.272 Base-Backbone interact. energy: -0.570 local terms energy: -69.830180 where: bonds (distance) C4'-P energy: -9.272 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -163.320700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.320700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.829826 (E_RNA) where: Base-Base interactions energy: -116.841 where: short stacking energy: -39.047 Base-Backbone interact. energy: -0.296 local terms energy: -52.790377 where: bonds (distance) C4'-P energy: -7.575 bonds (distance) P-C4' energy: -9.745 flat angles C4'-P-C4' energy: -14.826 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -14.295 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -80.331584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.331584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.394258 (E_RNA) where: Base-Base interactions energy: -50.209 where: short stacking energy: -10.268 Base-Backbone interact. energy: -1.525 local terms energy: -36.814408 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: 7.046 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -229.360290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.360290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.755483 (E_RNA) where: Base-Base interactions energy: -151.657 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.246 local terms energy: -77.852625 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -16.111 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: 378 Temperature: 0.964286 Total energy: -212.654421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.654421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.675425 (E_RNA) where: Base-Base interactions energy: -132.442 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.065 local terms energy: -80.643112 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -203.085471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.085471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.649124 (E_RNA) where: Base-Base interactions energy: -136.841 where: short stacking energy: -50.016 Base-Backbone interact. energy: -0.105 local terms energy: -67.133159 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.564 (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: 378 Temperature: 1.092857 Total energy: -211.917647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.917647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.048550 (E_RNA) where: Base-Base interactions energy: -140.567 where: short stacking energy: -57.024 Base-Backbone interact. energy: 0.615 local terms energy: -72.096483 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -7.482 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -17.633 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -191.194254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.194254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.688263 (E_RNA) where: Base-Base interactions energy: -127.165 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.363 local terms energy: -64.673632 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -9.465 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -208.451177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.451177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.522675 (E_RNA) where: Base-Base interactions energy: -131.063 where: short stacking energy: -49.740 Base-Backbone interact. energy: -0.173 local terms energy: -77.967431 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -156.718772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.718772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.109246 (E_RNA) where: Base-Base interactions energy: -100.665 where: short stacking energy: -35.379 Base-Backbone interact. energy: -0.249 local terms energy: -60.428326 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -9.892 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -92.814758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.814758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.138766 (E_RNA) where: Base-Base interactions energy: -54.133 where: short stacking energy: -11.964 Base-Backbone interact. energy: -0.572 local terms energy: -49.624178 where: bonds (distance) C4'-P energy: -9.996 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -12.395 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: 1.045 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -240.964149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.964149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.964149 (E_RNA) where: Base-Base interactions energy: -159.796 where: short stacking energy: -73.698 Base-Backbone interact. energy: -0.060 local terms energy: -81.107567 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -17.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -209.385558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.385558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.212118 (E_RNA) where: Base-Base interactions energy: -142.536 where: short stacking energy: -56.102 Base-Backbone interact. energy: -0.242 local terms energy: -69.877395 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -197.134189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.134189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.290913 (E_RNA) where: Base-Base interactions energy: -131.918 where: short stacking energy: -47.939 Base-Backbone interact. energy: 0.728 local terms energy: -66.100655 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -13.056 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -207.943989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.943989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.695019 (E_RNA) where: Base-Base interactions energy: -143.544 where: short stacking energy: -60.174 Base-Backbone interact. energy: -0.125 local terms energy: -65.026011 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -197.965757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.965757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.810213 (E_RNA) where: Base-Base interactions energy: -134.747 where: short stacking energy: -50.401 Base-Backbone interact. energy: 0.171 local terms energy: -64.234171 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -7.362 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -160.764896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.764896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.499468 (E_RNA) where: Base-Base interactions energy: -99.369 where: short stacking energy: -36.973 Base-Backbone interact. energy: -0.643 local terms energy: -64.486821 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -9.680 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: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -187.248001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.248001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.262524 (E_RNA) where: Base-Base interactions energy: -120.504 where: short stacking energy: -43.828 Base-Backbone interact. energy: 0.097 local terms energy: -67.614173 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -104.145200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.145200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033731 (E_RNA) where: Base-Base interactions energy: -68.387 where: short stacking energy: -31.169 Base-Backbone interact. energy: -0.363 local terms energy: -47.026078 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -4.077 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 10.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -237.425826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.425826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.877321 (E_RNA) where: Base-Base interactions energy: -157.024 where: short stacking energy: -66.689 Base-Backbone interact. energy: -0.015 local terms energy: -80.838860 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -206.500464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.500464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.655322 (E_RNA) where: Base-Base interactions energy: -134.600 where: short stacking energy: -50.363 Base-Backbone interact. energy: 0.923 local terms energy: -72.978243 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -207.819051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.819051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.913239 (E_RNA) where: Base-Base interactions energy: -132.880 where: short stacking energy: -52.760 Base-Backbone interact. energy: -0.266 local terms energy: -74.767786 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -196.603900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.603900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.186400 (E_RNA) where: Base-Base interactions energy: -134.090 where: short stacking energy: -47.441 Base-Backbone interact. energy: -1.256 local terms energy: -61.840523 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -9.259 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -205.874825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.874825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.047298 (E_RNA) where: Base-Base interactions energy: -140.284 where: short stacking energy: -54.883 Base-Backbone interact. energy: -0.727 local terms energy: -65.036310 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -143.196395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.196395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.984502 (E_RNA) where: Base-Base interactions energy: -102.230 where: short stacking energy: -43.237 Base-Backbone interact. energy: -0.106 local terms energy: -45.116051 where: bonds (distance) C4'-P energy: -8.713 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -4.649 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -178.668964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.668964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.615875 (E_RNA) where: Base-Base interactions energy: -115.859 where: short stacking energy: -53.431 Base-Backbone interact. energy: 0.772 local terms energy: -69.528963 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -126.496493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.496493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.664297 (E_RNA) where: Base-Base interactions energy: -81.539 where: short stacking energy: -33.249 Base-Backbone interact. energy: 1.843 local terms energy: -50.189643 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -0.277 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -242.023949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.023949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.464164 (E_RNA) where: Base-Base interactions energy: -152.278 where: short stacking energy: -68.517 Base-Backbone interact. energy: -0.013 local terms energy: -90.198683 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -213.896328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.896328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.205715 (E_RNA) where: Base-Base interactions energy: -132.231 where: short stacking energy: -49.940 Base-Backbone interact. energy: -0.232 local terms energy: -81.742578 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -13.509 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: 381 Temperature: 1.028571 Total energy: -215.132418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.132418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.219281 (E_RNA) where: Base-Base interactions energy: -145.285 where: short stacking energy: -60.151 Base-Backbone interact. energy: -0.262 local terms energy: -69.671827 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -215.115636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.115636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.628102 (E_RNA) where: Base-Base interactions energy: -137.889 where: short stacking energy: -59.732 Base-Backbone interact. energy: -0.486 local terms energy: -77.762870 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -191.436736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.436736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.561920 (E_RNA) where: Base-Base interactions energy: -145.083 where: short stacking energy: -53.336 Base-Backbone interact. energy: -0.459 local terms energy: -46.019299 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -4.168 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -3.530 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -184.541331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.541331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.855643 (E_RNA) where: Base-Base interactions energy: -128.565 where: short stacking energy: -53.953 Base-Backbone interact. energy: -0.180 local terms energy: -61.410381 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -155.121505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.121505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.073744 (E_RNA) where: Base-Base interactions energy: -106.601 where: short stacking energy: -40.559 Base-Backbone interact. energy: -0.037 local terms energy: -51.435812 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -11.020 Dist. restrs. and SS energy: 2.952 (S_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: 381 Temperature: 1.350000 Total energy: -149.291168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.291168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.466165 (E_RNA) where: Base-Base interactions energy: -87.286 where: short stacking energy: -31.339 Base-Backbone interact. energy: -0.041 local terms energy: -67.566556 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -11.627 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -238.519712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.519712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.038588 (E_RNA) where: Base-Base interactions energy: -154.724 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.023 local terms energy: -84.301489 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -202.018128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.018128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.114029 (E_RNA) where: Base-Base interactions energy: -133.996 where: short stacking energy: -52.114 Base-Backbone interact. energy: 0.145 local terms energy: -68.262950 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -11.325 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -214.260979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.260979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.555287 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -61.586 Base-Backbone interact. energy: -0.492 local terms energy: -69.822258 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -205.830373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.830373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.082699 (E_RNA) where: Base-Base interactions energy: -140.246 where: short stacking energy: -59.699 Base-Backbone interact. energy: -0.180 local terms energy: -65.656336 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -176.805328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.805328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.031576 (E_RNA) where: Base-Base interactions energy: -125.001 where: short stacking energy: -46.024 Base-Backbone interact. energy: -0.301 local terms energy: -51.729350 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -11.423 flat angles P-C4'-P energy: -1.453 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -183.017198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.017198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.130209 (E_RNA) where: Base-Base interactions energy: -126.018 where: short stacking energy: -50.073 Base-Backbone interact. energy: -0.064 local terms energy: -58.048088 where: bonds (distance) C4'-P energy: -8.970 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -151.877461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.877461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.233675 (E_RNA) where: Base-Base interactions energy: -85.812 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.434 local terms energy: -71.987594 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -135.074047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.074047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.737570 (E_RNA) where: Base-Base interactions energy: -98.852 where: short stacking energy: -41.771 Base-Backbone interact. energy: -0.447 local terms energy: -45.243768 where: bonds (distance) C4'-P energy: -5.224 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -239.611328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.611328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.776549 (E_RNA) where: Base-Base interactions energy: -164.292 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.094 local terms energy: -76.044958 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -222.799914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.799914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.095779 (E_RNA) where: Base-Base interactions energy: -136.999 where: short stacking energy: -61.757 Base-Backbone interact. energy: -0.413 local terms energy: -86.349765 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.296 (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: 7 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -203.526796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.526796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.560758 (E_RNA) where: Base-Base interactions energy: -130.969 where: short stacking energy: -49.221 Base-Backbone interact. energy: -0.355 local terms energy: -72.237053 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -186.717421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.717421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.742989 (E_RNA) where: Base-Base interactions energy: -130.716 where: short stacking energy: -46.941 Base-Backbone interact. energy: -0.252 local terms energy: -56.774570 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -174.645136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.645136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.293587 (E_RNA) where: Base-Base interactions energy: -109.156 where: short stacking energy: -34.944 Base-Backbone interact. energy: 0.058 local terms energy: -67.857851 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -203.854054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.854054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.518684 (E_RNA) where: Base-Base interactions energy: -139.719 where: short stacking energy: -53.163 Base-Backbone interact. energy: -0.123 local terms energy: -66.336145 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -16.680 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -154.693205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.693205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.591099 (E_RNA) where: Base-Base interactions energy: -104.231 where: short stacking energy: -38.919 Base-Backbone interact. energy: -0.026 local terms energy: -55.796482 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -128.100745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.100745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.531834 (E_RNA) where: Base-Base interactions energy: -80.657 where: short stacking energy: -31.580 Base-Backbone interact. energy: -0.713 local terms energy: -52.610415 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -9.313 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -245.596645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.596645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.640276 (E_RNA) where: Base-Base interactions energy: -161.396 where: short stacking energy: -68.825 Base-Backbone interact. energy: -0.088 local terms energy: -85.268580 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -217.491229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.491229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.902697 (E_RNA) where: Base-Base interactions energy: -139.821 where: short stacking energy: -55.569 Base-Backbone interact. energy: -0.528 local terms energy: -78.824305 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -210.803733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.803733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.343980 (E_RNA) where: Base-Base interactions energy: -131.050 where: short stacking energy: -56.348 Base-Backbone interact. energy: -0.433 local terms energy: -79.861628 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -208.588521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.588521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.397563 (E_RNA) where: Base-Base interactions energy: -140.250 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.340 local terms energy: -69.807528 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -13.465 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -199.846580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.846580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.291183 (E_RNA) where: Base-Base interactions energy: -128.951 where: short stacking energy: -52.205 Base-Backbone interact. energy: -0.682 local terms energy: -72.232450 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -10.353 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -194.375259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.375259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.316550 (E_RNA) where: Base-Base interactions energy: -128.520 where: short stacking energy: -54.696 Base-Backbone interact. energy: -0.216 local terms energy: -66.580785 where: bonds (distance) C4'-P energy: -7.605 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -130.463934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.463934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.716700 (E_RNA) where: Base-Base interactions energy: -91.559 where: short stacking energy: -46.925 Base-Backbone interact. energy: -0.460 local terms energy: -51.698054 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -9.850 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -138.920811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.920811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.563867 (E_RNA) where: Base-Base interactions energy: -97.589 where: short stacking energy: -40.550 Base-Backbone interact. energy: 0.948 local terms energy: -49.923006 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -6.784 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 7.643 (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: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -252.280109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.280109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.567242 (E_RNA) where: Base-Base interactions energy: -168.455 where: short stacking energy: -74.789 Base-Backbone interact. energy: -0.002 local terms energy: -87.147852 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -215.536962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.536962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.642850 (E_RNA) where: Base-Base interactions energy: -139.033 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.454 local terms energy: -79.122634 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -203.335150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.335150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.383281 (E_RNA) where: Base-Base interactions energy: -132.368 where: short stacking energy: -55.842 Base-Backbone interact. energy: -0.644 local terms energy: -71.371290 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -19.455 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: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -195.554625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.554625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.109702 (E_RNA) where: Base-Base interactions energy: -128.875 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.361 local terms energy: -69.873321 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -201.091353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.091353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.791712 (E_RNA) where: Base-Base interactions energy: -137.757 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.577 local terms energy: -65.101317 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -8.321 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 1.700 (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: 385 Temperature: 1.221429 Total energy: -180.804951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.804951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.395541 (E_RNA) where: Base-Base interactions energy: -114.004 where: short stacking energy: -42.875 Base-Backbone interact. energy: -0.187 local terms energy: -67.514564 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -10.304 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -124.490481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.490481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.859609 (E_RNA) where: Base-Base interactions energy: -87.287 where: short stacking energy: -26.412 Base-Backbone interact. energy: -1.162 local terms energy: -44.410704 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -137.408556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.408556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.611622 (E_RNA) where: Base-Base interactions energy: -89.904 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.441 local terms energy: -51.266282 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 4.203 (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: 386 Temperature: 0.900000 Total energy: -252.382815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.382815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.544814 (E_RNA) where: Base-Base interactions energy: -165.515 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.014 local terms energy: -88.096067 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -211.640283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.640283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.448512 (E_RNA) where: Base-Base interactions energy: -146.073 where: short stacking energy: -53.193 Base-Backbone interact. energy: -0.833 local terms energy: -65.541962 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -223.209137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.209137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.727872 (E_RNA) where: Base-Base interactions energy: -141.560 where: short stacking energy: -56.036 Base-Backbone interact. energy: -0.515 local terms energy: -81.653044 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -15.631 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: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -187.448304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.448304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.851061 (E_RNA) where: Base-Base interactions energy: -129.076 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.450 local terms energy: -58.325677 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -9.423 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -10.463 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: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -202.698674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.698674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.380201 (E_RNA) where: Base-Base interactions energy: -135.842 where: short stacking energy: -53.119 Base-Backbone interact. energy: -0.688 local terms energy: -68.579149 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -173.377895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.377895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.368426 (E_RNA) where: Base-Base interactions energy: -112.588 where: short stacking energy: -41.353 Base-Backbone interact. energy: -0.208 local terms energy: -63.572480 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -11.356 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -154.632435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.632435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.553083 (E_RNA) where: Base-Base interactions energy: -85.827 where: short stacking energy: -47.621 Base-Backbone interact. energy: -0.419 local terms energy: -76.792243 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -158.128948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.128948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.217559 (E_RNA) where: Base-Base interactions energy: -92.596 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.347 local terms energy: -68.696928 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -238.659960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.659960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.257029 (E_RNA) where: Base-Base interactions energy: -157.996 where: short stacking energy: -72.236 Base-Backbone interact. energy: -0.023 local terms energy: -81.946386 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -223.981568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.981568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.015293 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.987 local terms energy: -72.157556 where: bonds (distance) C4'-P energy: -7.689 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -202.910267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.910267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.571910 (E_RNA) where: Base-Base interactions energy: -127.581 where: short stacking energy: -47.484 Base-Backbone interact. energy: -0.509 local terms energy: -75.481719 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -10.209 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: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -214.168731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.168731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.583746 (E_RNA) where: Base-Base interactions energy: -143.627 where: short stacking energy: -55.813 Base-Backbone interact. energy: -0.693 local terms energy: -70.264467 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -16.717 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: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -204.583097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.583097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.905586 (E_RNA) where: Base-Base interactions energy: -133.837 where: short stacking energy: -49.836 Base-Backbone interact. energy: -0.477 local terms energy: -70.591701 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -152.848525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.848525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.996429 (E_RNA) where: Base-Base interactions energy: -94.851 where: short stacking energy: -23.577 Base-Backbone interact. energy: -0.274 local terms energy: -59.871499 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 2.148 (S_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: 387 Temperature: 1.285714 Total energy: -151.112815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.112815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.366331 (E_RNA) where: Base-Base interactions energy: -103.338 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.101 local terms energy: -51.927213 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 4.254 (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: 387 Temperature: 1.350000 Total energy: -142.655925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.655925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.937923 (E_RNA) where: Base-Base interactions energy: -91.629 where: short stacking energy: -35.109 Base-Backbone interact. energy: -0.402 local terms energy: -56.099861 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -12.354 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -227.299885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.299885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.357118 (E_RNA) where: Base-Base interactions energy: -143.387 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.647 local terms energy: -83.564581 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -240.621608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.621608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.935700 (E_RNA) where: Base-Base interactions energy: -155.184 where: short stacking energy: -69.585 Base-Backbone interact. energy: -0.017 local terms energy: -86.752613 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -20.945 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -221.056334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.056334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.390860 (E_RNA) where: Base-Base interactions energy: -139.639 where: short stacking energy: -56.395 Base-Backbone interact. energy: -0.679 local terms energy: -81.072238 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -16.882 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: 3 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -199.430419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.430419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.118667 (E_RNA) where: Base-Base interactions energy: -132.624 where: short stacking energy: -50.745 Base-Backbone interact. energy: 2.200 local terms energy: -69.695232 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.688 (S_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: 388 Temperature: 1.157143 Total energy: -200.381796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.381796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.366385 (E_RNA) where: Base-Base interactions energy: -133.822 where: short stacking energy: -52.067 Base-Backbone interact. energy: 0.207 local terms energy: -67.751036 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.985 (S_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: 388 Temperature: 1.221429 Total energy: -164.954562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.954562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.559085 (E_RNA) where: Base-Base interactions energy: -107.613 where: short stacking energy: -43.862 Base-Backbone interact. energy: 0.293 local terms energy: -61.239722 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -14.006 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: 4 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -148.161553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.161553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.427023 (E_RNA) where: Base-Base interactions energy: -96.348 where: short stacking energy: -45.936 Base-Backbone interact. energy: -0.669 local terms energy: -55.440676 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -107.685531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.685531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.625114 (E_RNA) where: Base-Base interactions energy: -65.977 where: short stacking energy: -25.757 Base-Backbone interact. energy: 0.849 local terms energy: -48.506639 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -8.529 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -219.296437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.296437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.507623 (E_RNA) where: Base-Base interactions energy: -145.026 where: short stacking energy: -62.320 Base-Backbone interact. energy: -0.528 local terms energy: -74.182707 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -237.804864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.804864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.513601 (E_RNA) where: Base-Base interactions energy: -156.358 where: short stacking energy: -68.125 Base-Backbone interact. energy: -0.029 local terms energy: -82.127294 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -214.878997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.878997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.368114 (E_RNA) where: Base-Base interactions energy: -141.397 where: short stacking energy: -56.374 Base-Backbone interact. energy: -0.173 local terms energy: -73.797922 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -199.714960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.714960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.209167 (E_RNA) where: Base-Base interactions energy: -125.058 where: short stacking energy: -50.152 Base-Backbone interact. energy: -0.351 local terms energy: -75.799511 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -11.735 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -182.021821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.021821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.954518 (E_RNA) where: Base-Base interactions energy: -120.867 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.179 local terms energy: -61.908458 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -149.924036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.924036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.942909 (E_RNA) where: Base-Base interactions energy: -109.244 where: short stacking energy: -42.463 Base-Backbone interact. energy: -0.204 local terms energy: -44.494797 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -3.643 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -161.234241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.234241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.094814 (E_RNA) where: Base-Base interactions energy: -115.508 where: short stacking energy: -37.600 Base-Backbone interact. energy: -0.265 local terms energy: -51.321708 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 5.861 (S_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: 389 Temperature: 1.350000 Total energy: -145.189253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.189253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.914544 (E_RNA) where: Base-Base interactions energy: -97.567 where: short stacking energy: -35.663 Base-Backbone interact. energy: -0.350 local terms energy: -58.074578 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -11.305 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -222.250360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.250360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.609046 (E_RNA) where: Base-Base interactions energy: -145.751 where: short stacking energy: -60.626 Base-Backbone interact. energy: -0.507 local terms energy: -76.542769 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -17.669 Dist. restrs. and SS energy: 0.359 (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: 6 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -235.776142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.776142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.811501 (E_RNA) where: Base-Base interactions energy: -154.985 where: short stacking energy: -68.403 Base-Backbone interact. energy: -0.013 local terms energy: -80.814285 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -22.548 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -198.550889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.550889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.026755 (E_RNA) where: Base-Base interactions energy: -127.188 where: short stacking energy: -51.435 Base-Backbone interact. energy: -0.175 local terms energy: -73.238229 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -214.267853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.267853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.094885 (E_RNA) where: Base-Base interactions energy: -152.467 where: short stacking energy: -59.842 Base-Backbone interact. energy: -0.534 local terms energy: -62.093969 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -190.396957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.396957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.912207 (E_RNA) where: Base-Base interactions energy: -128.010 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.093 local terms energy: -62.809267 where: bonds (distance) C4'-P energy: -6.837 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -144.959293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.959293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.265029 (E_RNA) where: Base-Base interactions energy: -84.422 where: short stacking energy: -32.584 Base-Backbone interact. energy: -0.159 local terms energy: -67.683711 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -161.606830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.606830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.793652 (E_RNA) where: Base-Base interactions energy: -98.055 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.255 local terms energy: -68.483633 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -163.089645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.089645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.356174 (E_RNA) where: Base-Base interactions energy: -112.983 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.152 local terms energy: -54.053522 where: bonds (distance) C4'-P energy: -5.955 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -224.523295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.523295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.656998 (E_RNA) where: Base-Base interactions energy: -147.294 where: short stacking energy: -65.296 Base-Backbone interact. energy: -0.288 local terms energy: -77.075318 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -246.259048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.259048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.352484 (E_RNA) where: Base-Base interactions energy: -161.312 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.001 local terms energy: -85.181777 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -205.099270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.099270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.297647 (E_RNA) where: Base-Base interactions energy: -137.269 where: short stacking energy: -55.865 Base-Backbone interact. energy: -0.140 local terms energy: -67.888694 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -204.367446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.367446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.550201 (E_RNA) where: Base-Base interactions energy: -139.742 where: short stacking energy: -57.892 Base-Backbone interact. energy: -1.092 local terms energy: -68.506651 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.791 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -207.522595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.522595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.542200 (E_RNA) where: Base-Base interactions energy: -143.881 where: short stacking energy: -60.088 Base-Backbone interact. energy: -0.130 local terms energy: -64.531425 where: bonds (distance) C4'-P energy: -4.362 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -144.064760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.064760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.396206 (E_RNA) where: Base-Base interactions energy: -94.871 where: short stacking energy: -47.399 Base-Backbone interact. energy: -0.412 local terms energy: -57.113076 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -6.583 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: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -150.336876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.336876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.609024 (E_RNA) where: Base-Base interactions energy: -96.642 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.279 local terms energy: -58.687536 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -10.384 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -152.118398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.118398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.357055 (E_RNA) where: Base-Base interactions energy: -97.227 where: short stacking energy: -36.255 Base-Backbone interact. energy: -0.002 local terms energy: -61.578864 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -247.799813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.799813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.011536 (E_RNA) where: Base-Base interactions energy: -156.856 where: short stacking energy: -70.655 Base-Backbone interact. energy: -0.000 local terms energy: -93.447243 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -223.086043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.086043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.127160 (E_RNA) where: Base-Base interactions energy: -144.699 where: short stacking energy: -63.615 Base-Backbone interact. energy: -0.302 local terms energy: -79.432314 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -206.856654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.856654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.884411 (E_RNA) where: Base-Base interactions energy: -131.588 where: short stacking energy: -45.692 Base-Backbone interact. energy: -1.144 local terms energy: -75.151463 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -13.919 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -206.646212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.646212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.799661 (E_RNA) where: Base-Base interactions energy: -133.942 where: short stacking energy: -55.992 Base-Backbone interact. energy: -0.546 local terms energy: -74.070083 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -215.252037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.252037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.888190 (E_RNA) where: Base-Base interactions energy: -147.063 where: short stacking energy: -51.986 Base-Backbone interact. energy: -0.741 local terms energy: -68.083466 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -160.099412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.099412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.688323 (E_RNA) where: Base-Base interactions energy: -93.225 where: short stacking energy: -44.642 Base-Backbone interact. energy: -0.542 local terms energy: -68.921335 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -153.384101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.384101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.325261 (E_RNA) where: Base-Base interactions energy: -98.189 where: short stacking energy: -41.466 Base-Backbone interact. energy: -0.094 local terms energy: -61.327802 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -152.675733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.675733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.201320 (E_RNA) where: Base-Base interactions energy: -98.208 where: short stacking energy: -34.612 Base-Backbone interact. energy: -0.837 local terms energy: -60.033525 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -242.750388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.750388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.026877 (E_RNA) where: Base-Base interactions energy: -164.572 where: short stacking energy: -74.062 Base-Backbone interact. energy: -0.003 local terms energy: -81.803142 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -225.205709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.205709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.657824 (E_RNA) where: Base-Base interactions energy: -147.946 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.221 local terms energy: -79.291344 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -17.949 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -214.144975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.144975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.789437 (E_RNA) where: Base-Base interactions energy: -139.135 where: short stacking energy: -54.133 Base-Backbone interact. energy: 0.116 local terms energy: -75.769910 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -213.241935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.241935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.732800 (E_RNA) where: Base-Base interactions energy: -138.385 where: short stacking energy: -59.526 Base-Backbone interact. energy: -0.387 local terms energy: -76.396196 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -210.325276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.325276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.400932 (E_RNA) where: Base-Base interactions energy: -142.213 where: short stacking energy: -48.714 Base-Backbone interact. energy: -0.927 local terms energy: -69.261489 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 2.076 (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: 8 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -157.470268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.470268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.996257 (E_RNA) where: Base-Base interactions energy: -107.539 where: short stacking energy: -42.609 Base-Backbone interact. energy: -0.250 local terms energy: -57.560472 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -169.111073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.111073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.815640 (E_RNA) where: Base-Base interactions energy: -108.164 where: short stacking energy: -43.599 Base-Backbone interact. energy: -0.493 local terms energy: -63.158508 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -139.747943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.747943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.394819 (E_RNA) where: Base-Base interactions energy: -87.787 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.076 local terms energy: -60.539977 where: bonds (distance) C4'-P energy: -7.652 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -240.286557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.286557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.350755 (E_RNA) where: Base-Base interactions energy: -160.185 where: short stacking energy: -71.788 Base-Backbone interact. energy: -0.003 local terms energy: -80.162351 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -20.416 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -234.875640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.875640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.991766 (E_RNA) where: Base-Base interactions energy: -155.960 where: short stacking energy: -66.480 Base-Backbone interact. energy: 0.625 local terms energy: -80.536759 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -220.999679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.999679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.207060 (E_RNA) where: Base-Base interactions energy: -140.506 where: short stacking energy: -50.914 Base-Backbone interact. energy: -0.818 local terms energy: -79.981567 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -13.705 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -216.758626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.758626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.399134 (E_RNA) where: Base-Base interactions energy: -137.019 where: short stacking energy: -55.268 Base-Backbone interact. energy: -0.354 local terms energy: -80.095102 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -211.338576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.338576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.487929 (E_RNA) where: Base-Base interactions energy: -145.805 where: short stacking energy: -55.402 Base-Backbone interact. energy: 0.504 local terms energy: -69.186384 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -161.998417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.998417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.474750 (E_RNA) where: Base-Base interactions energy: -114.472 where: short stacking energy: -49.324 Base-Backbone interact. energy: -0.126 local terms energy: -54.877233 where: bonds (distance) C4'-P energy: -5.093 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 7.476 (S_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: 394 Temperature: 1.285714 Total energy: -138.086971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.086971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.178705 (E_RNA) where: Base-Base interactions energy: -81.982 where: short stacking energy: -35.158 Base-Backbone interact. energy: -0.133 local terms energy: -64.414068 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 8.092 (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: 394 Temperature: 1.350000 Total energy: -157.795235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.795235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.161804 (E_RNA) where: Base-Base interactions energy: -100.862 where: short stacking energy: -40.332 Base-Backbone interact. energy: 0.688 local terms energy: -59.988210 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -255.015157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.015157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.055759 (E_RNA) where: Base-Base interactions energy: -165.192 where: short stacking energy: -78.927 Base-Backbone interact. energy: -0.012 local terms energy: -89.988618 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -13.050 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -222.197646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.602858 (E_RNA) where: Base-Base interactions energy: -149.232 where: short stacking energy: -66.197 Base-Backbone interact. energy: 0.364 local terms energy: -74.988739 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -211.797109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.797109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.035336 (E_RNA) where: Base-Base interactions energy: -136.638 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.693 local terms energy: -76.211525 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -201.863103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.863103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.268660 (E_RNA) where: Base-Base interactions energy: -133.694 where: short stacking energy: -55.445 Base-Backbone interact. energy: -0.330 local terms energy: -70.128397 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -14.317 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -204.075247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.075247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.816235 (E_RNA) where: Base-Base interactions energy: -137.094 where: short stacking energy: -49.789 Base-Backbone interact. energy: -0.786 local terms energy: -67.936811 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -155.499879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.499879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.266595 (E_RNA) where: Base-Base interactions energy: -110.251 where: short stacking energy: -51.656 Base-Backbone interact. energy: -0.200 local terms energy: -50.152130 where: bonds (distance) C4'-P energy: -7.883 bonds (distance) P-C4' energy: -11.081 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 4.767 (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: 4 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -150.401682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.401682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.415289 (E_RNA) where: Base-Base interactions energy: -101.502 where: short stacking energy: -39.355 Base-Backbone interact. energy: -0.128 local terms energy: -53.987335 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -10.287 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -159.256961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.256961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.896876 (E_RNA) where: Base-Base interactions energy: -108.403 where: short stacking energy: -39.095 Base-Backbone interact. energy: -0.420 local terms energy: -52.074714 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -9.146 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -245.963112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.963112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.055741 (E_RNA) where: Base-Base interactions energy: -158.900 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.208 local terms energy: -87.135828 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -224.739767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.739767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.825534 (E_RNA) where: Base-Base interactions energy: -143.705 where: short stacking energy: -61.054 Base-Backbone interact. energy: -0.348 local terms energy: -81.799297 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -222.351892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.660411 (E_RNA) where: Base-Base interactions energy: -149.508 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.339 local terms energy: -73.555356 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -11.555 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -197.435046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.435046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.895335 (E_RNA) where: Base-Base interactions energy: -131.284 where: short stacking energy: -50.369 Base-Backbone interact. energy: -0.921 local terms energy: -65.690569 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -12.043 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -188.092667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.092667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.809164 (E_RNA) where: Base-Base interactions energy: -113.816 where: short stacking energy: -47.013 Base-Backbone interact. energy: -0.752 local terms energy: -75.403246 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -143.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.113183 (E_RNA) where: Base-Base interactions energy: -95.669 where: short stacking energy: -38.796 Base-Backbone interact. energy: 1.020 local terms energy: -58.889055 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -145.071103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.071103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.551503 (E_RNA) where: Base-Base interactions energy: -97.237 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.265 local terms energy: -53.049324 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -13.646 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -143.540812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.540812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.727107 (E_RNA) where: Base-Base interactions energy: -97.370 where: short stacking energy: -41.580 Base-Backbone interact. energy: -0.389 local terms energy: -53.077276 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -247.098738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.098738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.122474 (E_RNA) where: Base-Base interactions energy: -162.826 where: short stacking energy: -71.995 Base-Backbone interact. energy: -0.076 local terms energy: -84.219798 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -218.147643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.147643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.255114 (E_RNA) where: Base-Base interactions energy: -143.343 where: short stacking energy: -56.676 Base-Backbone interact. energy: -0.040 local terms energy: -76.886462 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -215.355768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.355768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.401106 (E_RNA) where: Base-Base interactions energy: -142.646 where: short stacking energy: -59.165 Base-Backbone interact. energy: 0.074 local terms energy: -73.188196 where: bonds (distance) C4'-P energy: -8.451 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -210.510190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.510190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.266848 (E_RNA) where: Base-Base interactions energy: -142.215 where: short stacking energy: -51.636 Base-Backbone interact. energy: -1.169 local terms energy: -69.883141 where: bonds (distance) C4'-P energy: -8.629 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -17.357 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -196.355742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.355742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.452620 (E_RNA) where: Base-Base interactions energy: -138.465 where: short stacking energy: -48.757 Base-Backbone interact. energy: -0.365 local terms energy: -57.732839 where: bonds (distance) C4'-P energy: -6.856 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -10.903 Dist. restrs. and SS energy: 0.097 (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: 8 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -144.670263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.670263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.815957 (E_RNA) where: Base-Base interactions energy: -98.022 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.247 local terms energy: -52.686796 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -114.543777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.543777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.805640 (E_RNA) where: Base-Base interactions energy: -65.103 where: short stacking energy: -22.670 Base-Backbone interact. energy: -0.231 local terms energy: -53.576412 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -155.252259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.252259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.257347 (E_RNA) where: Base-Base interactions energy: -105.166 where: short stacking energy: -43.131 Base-Backbone interact. energy: 1.472 local terms energy: -60.200959 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -248.677669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.677669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.959128 (E_RNA) where: Base-Base interactions energy: -165.480 where: short stacking energy: -74.272 Base-Backbone interact. energy: -0.222 local terms energy: -83.256704 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -18.487 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: 5 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -230.341026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.341026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.859322 (E_RNA) where: Base-Base interactions energy: -153.734 where: short stacking energy: -68.408 Base-Backbone interact. energy: -0.545 local terms energy: -76.599507 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -17.142 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -223.340586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.340586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455479 (E_RNA) where: Base-Base interactions energy: -154.994 where: short stacking energy: -70.969 Base-Backbone interact. energy: -0.254 local terms energy: -76.207319 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -204.453175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.453175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.490914 (E_RNA) where: Base-Base interactions energy: -133.144 where: short stacking energy: -52.710 Base-Backbone interact. energy: -0.435 local terms energy: -71.322685 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -16.562 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -197.331480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.331480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.167247 (E_RNA) where: Base-Base interactions energy: -130.040 where: short stacking energy: -57.017 Base-Backbone interact. energy: -1.289 local terms energy: -67.574131 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -13.336 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -163.698666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.698666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.618252 (E_RNA) where: Base-Base interactions energy: -106.993 where: short stacking energy: -34.306 Base-Backbone interact. energy: 1.060 local terms energy: -62.685408 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -9.974 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 4.920 (S_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: 398 Temperature: 1.285714 Total energy: -146.082730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.082730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.891347 (E_RNA) where: Base-Base interactions energy: -100.058 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.247 local terms energy: -53.586343 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -13.847 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 7.809 (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: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -149.502015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.502015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.343223 (E_RNA) where: Base-Base interactions energy: -95.575 where: short stacking energy: -35.675 Base-Backbone interact. energy: -0.402 local terms energy: -55.365475 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 1.841 (S_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: 399 Temperature: 0.900000 Total energy: -251.107324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.107324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.504405 (E_RNA) where: Base-Base interactions energy: -161.982 where: short stacking energy: -76.796 Base-Backbone interact. energy: -0.022 local terms energy: -89.500860 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -22.185 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: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -226.486798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.486798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.117252 (E_RNA) where: Base-Base interactions energy: -156.892 where: short stacking energy: -60.436 Base-Backbone interact. energy: 0.195 local terms energy: -72.420269 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 2.630 (S_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: -220.076604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.076604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.094678 (E_RNA) where: Base-Base interactions energy: -148.502 where: short stacking energy: -64.882 Base-Backbone interact. energy: -0.589 local terms energy: -71.229333 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -204.585136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.585136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.821806 (E_RNA) where: Base-Base interactions energy: -137.219 where: short stacking energy: -55.810 Base-Backbone interact. energy: -1.054 local terms energy: -66.549547 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -15.396 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: 7 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -216.249558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.249558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.300750 (E_RNA) where: Base-Base interactions energy: -142.173 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.329 local terms energy: -73.945533 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -141.194959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.194959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.086982 (E_RNA) where: Base-Base interactions energy: -94.290 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.429 local terms energy: -50.954204 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -162.611334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.611334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.371362 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -41.435 Base-Backbone interact. energy: -0.407 local terms energy: -57.767802 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -158.000200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.000200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.068090 (E_RNA) where: Base-Base interactions energy: -108.559 where: short stacking energy: -32.409 Base-Backbone interact. energy: 2.369 local terms energy: -54.877787 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -236.782347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.782347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.374827 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -69.289 Base-Backbone interact. energy: -1.041 local terms energy: -81.200291 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -19.256 Dist. restrs. and SS energy: 7.592 (S_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: 400 Temperature: 0.964286 Total energy: -233.375589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.375589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.983452 (E_RNA) where: Base-Base interactions energy: -152.760 where: short stacking energy: -69.521 Base-Backbone interact. energy: -0.345 local terms energy: -80.878809 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -220.948619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.948619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.367206 (E_RNA) where: Base-Base interactions energy: -146.969 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.225 local terms energy: -74.173517 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -209.062925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.062925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.588434 (E_RNA) where: Base-Base interactions energy: -133.187 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.570 local terms energy: -75.831011 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -11.613 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: 4 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -156.354232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.354232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.154733 (E_RNA) where: Base-Base interactions energy: -99.537 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.161 local terms energy: -59.456469 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 2.801 (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: 7 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -205.858217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.858217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.890308 (E_RNA) where: Base-Base interactions energy: -137.357 where: short stacking energy: -50.162 Base-Backbone interact. energy: -0.477 local terms energy: -70.202070 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -168.073618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.073618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.536056 (E_RNA) where: Base-Base interactions energy: -107.653 where: short stacking energy: -46.770 Base-Backbone interact. energy: -0.143 local terms energy: -62.740144 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -12.022 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -12.669 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -151.321492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.321492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.501696 (E_RNA) where: Base-Base interactions energy: -98.451 where: short stacking energy: -34.958 Base-Backbone interact. energy: -0.723 local terms energy: -56.886675 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -232.562379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.562379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.796221 (E_RNA) where: Base-Base interactions energy: -163.821 where: short stacking energy: -72.182 Base-Backbone interact. energy: -0.943 local terms energy: -75.032378 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 7.234 (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: 5 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -205.687145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.687145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.916432 (E_RNA) where: Base-Base interactions energy: -139.134 where: short stacking energy: -51.927 Base-Backbone interact. energy: -0.236 local terms energy: -66.546268 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -218.478541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.478541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.085222 (E_RNA) where: Base-Base interactions energy: -149.947 where: short stacking energy: -66.194 Base-Backbone interact. energy: -0.011 local terms energy: -69.127256 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -206.315030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.315030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.757277 (E_RNA) where: Base-Base interactions energy: -136.338 where: short stacking energy: -58.253 Base-Backbone interact. energy: -0.485 local terms energy: -71.123328 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -11.438 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -147.888691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.888691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.657797 (E_RNA) where: Base-Base interactions energy: -92.950 where: short stacking energy: -34.439 Base-Backbone interact. energy: -0.194 local terms energy: -66.180815 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -209.628154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.628154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.606388 (E_RNA) where: Base-Base interactions energy: -138.459 where: short stacking energy: -57.123 Base-Backbone interact. energy: -0.163 local terms energy: -72.310482 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -17.838 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -164.594587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.594587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.364445 (E_RNA) where: Base-Base interactions energy: -108.402 where: short stacking energy: -40.962 Base-Backbone interact. energy: -0.827 local terms energy: -58.135804 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -135.210296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.210296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.098467 (E_RNA) where: Base-Base interactions energy: -90.930 where: short stacking energy: -33.422 Base-Backbone interact. energy: -0.234 local terms energy: -47.934619 where: bonds (distance) C4'-P energy: -7.652 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 3.888 (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: 402 Temperature: 0.900000 Total energy: -223.001139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.001139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.298251 (E_RNA) where: Base-Base interactions energy: -154.181 where: short stacking energy: -64.499 Base-Backbone interact. energy: -1.297 local terms energy: -74.820677 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -14.862 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -216.904345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.904345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.275181 (E_RNA) where: Base-Base interactions energy: -143.442 where: short stacking energy: -54.614 Base-Backbone interact. energy: -0.268 local terms energy: -73.565211 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -16.048 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: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -218.101137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.101137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.529710 (E_RNA) where: Base-Base interactions energy: -143.802 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.015 local terms energy: -74.712219 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -15.949 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -194.073751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.073751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.411456 (E_RNA) where: Base-Base interactions energy: -126.534 where: short stacking energy: -43.474 Base-Backbone interact. energy: -0.970 local terms energy: -66.924749 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -10.298 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -206.607901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.607901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.845588 (E_RNA) where: Base-Base interactions energy: -132.571 where: short stacking energy: -55.507 Base-Backbone interact. energy: -0.268 local terms energy: -77.212123 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -119.186673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.186673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.223053 (E_RNA) where: Base-Base interactions energy: -78.222 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.384 local terms energy: -48.617446 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -3.007 Dist. restrs. and SS energy: 8.036 (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: 1 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -137.446374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.446374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.162074 (E_RNA) where: Base-Base interactions energy: -85.676 where: short stacking energy: -29.362 Base-Backbone interact. energy: 1.416 local terms energy: -60.901597 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 7.716 (S_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: 402 Temperature: 1.350000 Total energy: -127.010390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.010390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.110751 (E_RNA) where: Base-Base interactions energy: -65.977 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.251 local terms energy: -67.882578 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -221.765871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.765871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.439782 (E_RNA) where: Base-Base interactions energy: -148.898 where: short stacking energy: -56.368 Base-Backbone interact. energy: -0.344 local terms energy: -75.198008 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -14.651 Dist. restrs. and SS energy: 2.674 (S_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: 403 Temperature: 0.964286 Total energy: -218.111215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.111215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.327922 (E_RNA) where: Base-Base interactions energy: -146.403 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.209 local terms energy: -71.716219 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -19.013 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: 6 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -223.983476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.983476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.179934 (E_RNA) where: Base-Base interactions energy: -152.789 where: short stacking energy: -72.328 Base-Backbone interact. energy: -0.001 local terms energy: -71.394535 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.196 (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: 7 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -211.888058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.888058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.305590 (E_RNA) where: Base-Base interactions energy: -137.308 where: short stacking energy: -51.909 Base-Backbone interact. energy: -0.385 local terms energy: -74.870106 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -184.841623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.841623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.294611 (E_RNA) where: Base-Base interactions energy: -128.282 where: short stacking energy: -47.749 Base-Backbone interact. energy: -0.990 local terms energy: -56.022691 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -11.936 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -152.453248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.453248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.655156 (E_RNA) where: Base-Base interactions energy: -99.737 where: short stacking energy: -34.549 Base-Backbone interact. energy: 0.843 local terms energy: -55.761370 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 2.202 (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: 4 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -140.053772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.053772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.090274 (E_RNA) where: Base-Base interactions energy: -95.602 where: short stacking energy: -42.499 Base-Backbone interact. energy: 0.000 local terms energy: -48.077509 where: bonds (distance) C4'-P energy: -8.920 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -5.751 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -129.573957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.573957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.600227 (E_RNA) where: Base-Base interactions energy: -95.951 where: short stacking energy: -29.857 Base-Backbone interact. energy: -0.297 local terms energy: -36.352465 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -10.597 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -0.589 tors. eta vs tors. theta energy: -3.036 Dist. restrs. and SS energy: 3.026 (S_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: 404 Temperature: 0.900000 Total energy: -230.835538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.835538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.877898 (E_RNA) where: Base-Base interactions energy: -155.824 where: short stacking energy: -69.800 Base-Backbone interact. energy: -0.420 local terms energy: -74.634343 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -16.975 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: 2 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -228.328025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.328025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.780758 (E_RNA) where: Base-Base interactions energy: -146.207 where: short stacking energy: -53.392 Base-Backbone interact. energy: -1.138 local terms energy: -82.436050 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -227.993608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.993608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.460229 (E_RNA) where: Base-Base interactions energy: -148.640 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.069 local terms energy: -79.751887 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -18.816 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -217.322082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.322082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.421598 (E_RNA) where: Base-Base interactions energy: -140.997 where: short stacking energy: -54.015 Base-Backbone interact. energy: 1.415 local terms energy: -77.840096 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -200.327421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.327421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.679147 (E_RNA) where: Base-Base interactions energy: -130.198 where: short stacking energy: -54.548 Base-Backbone interact. energy: -1.101 local terms energy: -69.379631 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -154.471991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.471991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.427104 (E_RNA) where: Base-Base interactions energy: -103.047 where: short stacking energy: -41.890 Base-Backbone interact. energy: -0.203 local terms energy: -53.177069 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -9.301 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -13.276 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: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -131.103580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.103580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.529918 (E_RNA) where: Base-Base interactions energy: -82.821 where: short stacking energy: -19.630 Base-Backbone interact. energy: -0.310 local terms energy: -52.398761 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -101.444578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.444578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.881402 (E_RNA) where: Base-Base interactions energy: -60.606 where: short stacking energy: -27.508 Base-Backbone interact. energy: 1.361 local terms energy: -59.636268 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 17.437 (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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -228.035265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.035265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.589718 (E_RNA) where: Base-Base interactions energy: -147.575 where: short stacking energy: -66.825 Base-Backbone interact. energy: 1.216 local terms energy: -82.230711 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -228.082169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.082169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.160106 (E_RNA) where: Base-Base interactions energy: -147.668 where: short stacking energy: -66.050 Base-Backbone interact. energy: 0.483 local terms energy: -81.237400 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -210.412421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.412421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.213875 (E_RNA) where: Base-Base interactions energy: -140.609 where: short stacking energy: -62.919 Base-Backbone interact. energy: -0.481 local terms energy: -71.124274 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -216.938085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.938085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.342212 (E_RNA) where: Base-Base interactions energy: -138.321 where: short stacking energy: -56.964 Base-Backbone interact. energy: -0.274 local terms energy: -78.746414 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -14.517 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -16.964 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: 3 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -189.758984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.758984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.702029 (E_RNA) where: Base-Base interactions energy: -129.458 where: short stacking energy: -43.150 Base-Backbone interact. energy: 0.532 local terms energy: -61.776810 where: bonds (distance) C4'-P energy: -8.713 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -13.391 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -150.800676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.800676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.222962 (E_RNA) where: Base-Base interactions energy: -95.875 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.548 local terms energy: -57.799773 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -133.118447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.118447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.467333 (E_RNA) where: Base-Base interactions energy: -87.505 where: short stacking energy: -39.954 Base-Backbone interact. energy: -0.161 local terms energy: -50.826738 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -129.848751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.848751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.025713 (E_RNA) where: Base-Base interactions energy: -94.897 where: short stacking energy: -34.687 Base-Backbone interact. energy: -0.292 local terms energy: -37.836649 where: bonds (distance) C4'-P energy: -5.080 bonds (distance) P-C4' energy: -4.779 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -240.527207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.527207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.566559 (E_RNA) where: Base-Base interactions energy: -153.392 where: short stacking energy: -67.314 Base-Backbone interact. energy: -0.120 local terms energy: -87.638451 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -229.939395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.939395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.096393 (E_RNA) where: Base-Base interactions energy: -147.895 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.124 local terms energy: -82.077187 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -220.595959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.595959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.611221 (E_RNA) where: Base-Base interactions energy: -152.606 where: short stacking energy: -64.052 Base-Backbone interact. energy: 1.247 local terms energy: -69.252138 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -214.326353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.420055 (E_RNA) where: Base-Base interactions energy: -142.362 where: short stacking energy: -57.332 Base-Backbone interact. energy: 2.341 local terms energy: -78.399134 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -15.256 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -189.987023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.987023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.259889 (E_RNA) where: Base-Base interactions energy: -126.774 where: short stacking energy: -46.052 Base-Backbone interact. energy: -0.669 local terms energy: -62.816185 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -140.313569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.313569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.337822 (E_RNA) where: Base-Base interactions energy: -101.515 where: short stacking energy: -32.849 Base-Backbone interact. energy: 0.125 local terms energy: -44.948231 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -8.026 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -144.703677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.703677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.038772 (E_RNA) where: Base-Base interactions energy: -92.744 where: short stacking energy: -36.364 Base-Backbone interact. energy: -0.588 local terms energy: -58.706236 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -117.169569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.169569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.710788 (E_RNA) where: Base-Base interactions energy: -74.427 where: short stacking energy: -23.122 Base-Backbone interact. energy: 0.723 local terms energy: -46.007003 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -2.422 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -239.798071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.798071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.036642 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -68.225 Base-Backbone interact. energy: -0.052 local terms energy: -80.515938 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -18.456 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -209.926635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.926635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.961435 (E_RNA) where: Base-Base interactions energy: -145.406 where: short stacking energy: -58.394 Base-Backbone interact. energy: -0.363 local terms energy: -64.212298 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -204.166825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.166825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.993749 (E_RNA) where: Base-Base interactions energy: -137.375 where: short stacking energy: -54.557 Base-Backbone interact. energy: 1.055 local terms energy: -71.295915 where: bonds (distance) C4'-P energy: -11.484 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -200.346647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.346647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.195630 (E_RNA) where: Base-Base interactions energy: -133.140 where: short stacking energy: -52.963 Base-Backbone interact. energy: 0.922 local terms energy: -69.976795 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 1.849 (S_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: 407 Temperature: 1.157143 Total energy: -185.007521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.007521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.083844 (E_RNA) where: Base-Base interactions energy: -122.110 where: short stacking energy: -48.113 Base-Backbone interact. energy: -0.347 local terms energy: -62.627201 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -11.016 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -165.246556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.246556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.296011 (E_RNA) where: Base-Base interactions energy: -116.460 where: short stacking energy: -41.923 Base-Backbone interact. energy: -0.369 local terms energy: -49.466709 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -9.661 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -3.790 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -142.409300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.409300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.378124 (E_RNA) where: Base-Base interactions energy: -97.114 where: short stacking energy: -37.178 Base-Backbone interact. energy: 1.967 local terms energy: -54.230808 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 6.969 (S_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: 407 Temperature: 1.350000 Total energy: -126.458622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.458622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.800729 (E_RNA) where: Base-Base interactions energy: -84.739 where: short stacking energy: -29.963 Base-Backbone interact. energy: 0.338 local terms energy: -44.400185 where: bonds (distance) C4'-P energy: -12.279 bonds (distance) P-C4' energy: -6.179 flat angles C4'-P-C4' energy: -11.099 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -223.241723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.241723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.520074 (E_RNA) where: Base-Base interactions energy: -157.990 where: short stacking energy: -70.771 Base-Backbone interact. energy: 1.808 local terms energy: -68.461414 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -216.154814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.154814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.435554 (E_RNA) where: Base-Base interactions energy: -142.038 where: short stacking energy: -53.548 Base-Backbone interact. energy: -0.032 local terms energy: -74.392370 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -200.130329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.130329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.724662 (E_RNA) where: Base-Base interactions energy: -140.448 where: short stacking energy: -55.511 Base-Backbone interact. energy: -0.322 local terms energy: -67.954651 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -202.752640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.752640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.140232 (E_RNA) where: Base-Base interactions energy: -136.087 where: short stacking energy: -55.191 Base-Backbone interact. energy: -0.203 local terms energy: -66.849488 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -17.581 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -149.693897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.693897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.702789 (E_RNA) where: Base-Base interactions energy: -98.592 where: short stacking energy: -24.140 Base-Backbone interact. energy: -0.390 local terms energy: -51.720099 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -6.096 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -178.814124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.814124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.394846 (E_RNA) where: Base-Base interactions energy: -112.963 where: short stacking energy: -37.880 Base-Backbone interact. energy: -0.620 local terms energy: -65.811546 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -155.374265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.374265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.432993 (E_RNA) where: Base-Base interactions energy: -107.353 where: short stacking energy: -33.830 Base-Backbone interact. energy: -0.265 local terms energy: -51.814684 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -129.595967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.595967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.208849 (E_RNA) where: Base-Base interactions energy: -85.636 where: short stacking energy: -26.953 Base-Backbone interact. energy: 0.336 local terms energy: -53.321450 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -10.062 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -6.165 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -233.450100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.450100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.028765 (E_RNA) where: Base-Base interactions energy: -147.936 where: short stacking energy: -64.038 Base-Backbone interact. energy: -0.552 local terms energy: -85.802315 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -224.146302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.146302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.554567 (E_RNA) where: Base-Base interactions energy: -147.750 where: short stacking energy: -61.638 Base-Backbone interact. energy: -0.115 local terms energy: -77.514061 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -210.682954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.682954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.324582 (E_RNA) where: Base-Base interactions energy: -138.599 where: short stacking energy: -53.101 Base-Backbone interact. energy: -0.703 local terms energy: -78.022659 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -14.020 Dist. restrs. and SS energy: 6.642 (S_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: 409 Temperature: 1.092857 Total energy: -208.727648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.727648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.715152 (E_RNA) where: Base-Base interactions energy: -132.517 where: short stacking energy: -49.644 Base-Backbone interact. energy: -0.453 local terms energy: -77.040326 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -164.986994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.986994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.613572 (E_RNA) where: Base-Base interactions energy: -118.177 where: short stacking energy: -45.156 Base-Backbone interact. energy: 0.931 local terms energy: -49.367567 where: bonds (distance) C4'-P energy: -9.456 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -7.068 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -174.196858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.196858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.773808 (E_RNA) where: Base-Base interactions energy: -117.615 where: short stacking energy: -49.002 Base-Backbone interact. energy: -0.329 local terms energy: -58.829755 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -11.583 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: 3 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -171.071190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.071190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.287313 (E_RNA) where: Base-Base interactions energy: -114.311 where: short stacking energy: -42.811 Base-Backbone interact. energy: -0.335 local terms energy: -58.108542 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -102.351800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.351800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.138824 (E_RNA) where: Base-Base interactions energy: -59.042 where: short stacking energy: -22.799 Base-Backbone interact. energy: -0.836 local terms energy: -49.970873 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -4.138 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -228.018461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.018461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.113937 (E_RNA) where: Base-Base interactions energy: -151.676 where: short stacking energy: -64.969 Base-Backbone interact. energy: 1.229 local terms energy: -78.214578 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -7.316 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -228.630699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.630699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.974420 (E_RNA) where: Base-Base interactions energy: -148.424 where: short stacking energy: -57.959 Base-Backbone interact. energy: -0.162 local terms energy: -80.388383 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -199.217613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.217613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.797766 (E_RNA) where: Base-Base interactions energy: -134.337 where: short stacking energy: -50.814 Base-Backbone interact. energy: -0.284 local terms energy: -73.176691 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 8.580 (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: 7 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -200.231358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.231358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.354633 (E_RNA) where: Base-Base interactions energy: -129.608 where: short stacking energy: -47.426 Base-Backbone interact. energy: -0.586 local terms energy: -70.159980 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -13.268 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: 8 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -185.138260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.138260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.083605 (E_RNA) where: Base-Base interactions energy: -125.066 where: short stacking energy: -47.763 Base-Backbone interact. energy: 0.613 local terms energy: -67.630595 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 6.945 (S_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: -157.861492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.861492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.316595 (E_RNA) where: Base-Base interactions energy: -106.745 where: short stacking energy: -47.156 Base-Backbone interact. energy: 1.324 local terms energy: -55.895906 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -175.569096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.569096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.887443 (E_RNA) where: Base-Base interactions energy: -117.065 where: short stacking energy: -45.832 Base-Backbone interact. energy: -0.031 local terms energy: -61.052886 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -11.410 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -113.599493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.599493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.619135 (E_RNA) where: Base-Base interactions energy: -80.116 where: short stacking energy: -22.373 Base-Backbone interact. energy: -0.290 local terms energy: -40.609618 where: bonds (distance) C4'-P energy: -2.848 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -227.615719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.615719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.848441 (E_RNA) where: Base-Base interactions energy: -156.505 where: short stacking energy: -67.505 Base-Backbone interact. energy: -0.008 local terms energy: -71.768570 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -11.000 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -232.292433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.292433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.599987 (E_RNA) where: Base-Base interactions energy: -153.793 where: short stacking energy: -67.006 Base-Backbone interact. energy: -0.021 local terms energy: -78.786205 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -194.437704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.437704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.932724 (E_RNA) where: Base-Base interactions energy: -134.863 where: short stacking energy: -53.928 Base-Backbone interact. energy: -0.482 local terms energy: -67.588582 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -204.388927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.388927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.395994 (E_RNA) where: Base-Base interactions energy: -129.950 where: short stacking energy: -49.983 Base-Backbone interact. energy: -0.371 local terms energy: -76.244029 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -158.647890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.647890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.448629 (E_RNA) where: Base-Base interactions energy: -99.249 where: short stacking energy: -45.551 Base-Backbone interact. energy: -0.083 local terms energy: -66.876710 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 6.801 (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: 411 Temperature: 1.221429 Total energy: -186.635526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.635526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.167381 (E_RNA) where: Base-Base interactions energy: -122.044 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.512 local terms energy: -65.034063 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -12.250 Dist. restrs. and SS energy: 0.532 (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: 1 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -143.904881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.904881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.345555 (E_RNA) where: Base-Base interactions energy: -101.781 where: short stacking energy: -38.538 Base-Backbone interact. energy: 1.398 local terms energy: -46.962323 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -11.126 flat angles C4'-P-C4' energy: -5.671 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -117.743737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.743737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.502267 (E_RNA) where: Base-Base interactions energy: -80.372 where: short stacking energy: -25.880 Base-Backbone interact. energy: 0.230 local terms energy: -48.497129 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: 1.496 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -240.230824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.230824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.556784 (E_RNA) where: Base-Base interactions energy: -156.910 where: short stacking energy: -68.968 Base-Backbone interact. energy: -0.114 local terms energy: -83.533605 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -240.489036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.489036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.721442 (E_RNA) where: Base-Base interactions energy: -154.626 where: short stacking energy: -73.116 Base-Backbone interact. energy: -0.085 local terms energy: -86.010119 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -212.409863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.409863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.019560 (E_RNA) where: Base-Base interactions energy: -133.932 where: short stacking energy: -56.865 Base-Backbone interact. energy: -0.251 local terms energy: -78.837025 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -197.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.922980 (E_RNA) where: Base-Base interactions energy: -135.092 where: short stacking energy: -48.543 Base-Backbone interact. energy: 1.355 local terms energy: -65.185387 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -186.648552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.648552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.055602 (E_RNA) where: Base-Base interactions energy: -125.516 where: short stacking energy: -50.640 Base-Backbone interact. energy: -0.669 local terms energy: -60.869952 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -9.286 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -152.790202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.790202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.792548 (E_RNA) where: Base-Base interactions energy: -116.018 where: short stacking energy: -50.580 Base-Backbone interact. energy: -0.135 local terms energy: -44.639678 where: bonds (distance) C4'-P energy: -9.571 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -6.241 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -153.902767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.902767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.975920 (E_RNA) where: Base-Base interactions energy: -96.079 where: short stacking energy: -32.376 Base-Backbone interact. energy: -0.353 local terms energy: -61.543075 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -123.854556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.854556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.160891 (E_RNA) where: Base-Base interactions energy: -80.279 where: short stacking energy: -22.216 Base-Backbone interact. energy: -0.276 local terms energy: -47.299516 where: bonds (distance) C4'-P energy: -11.328 bonds (distance) P-C4' energy: -12.600 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -232.249002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.249002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.752061 (E_RNA) where: Base-Base interactions energy: -151.542 where: short stacking energy: -66.179 Base-Backbone interact. energy: -0.115 local terms energy: -81.094303 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -19.219 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -242.854779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.854779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.548661 (E_RNA) where: Base-Base interactions energy: -150.800 where: short stacking energy: -74.255 Base-Backbone interact. energy: -0.032 local terms energy: -92.783175 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -215.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.285406 (E_RNA) where: Base-Base interactions energy: -145.460 where: short stacking energy: -58.929 Base-Backbone interact. energy: 0.060 local terms energy: -69.942446 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -211.288206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.288206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.378433 (E_RNA) where: Base-Base interactions energy: -149.011 where: short stacking energy: -56.612 Base-Backbone interact. energy: 0.503 local terms energy: -64.870497 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -12.054 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -190.728301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.728301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.218140 (E_RNA) where: Base-Base interactions energy: -121.063 where: short stacking energy: -36.301 Base-Backbone interact. energy: -1.077 local terms energy: -69.078065 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -13.278 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: 8 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -155.412471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.412471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.228825 (E_RNA) where: Base-Base interactions energy: -105.007 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.467 local terms energy: -53.505419 where: bonds (distance) C4'-P energy: -4.349 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -145.348695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.348695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.536858 (E_RNA) where: Base-Base interactions energy: -96.967 where: short stacking energy: -36.880 Base-Backbone interact. energy: -0.223 local terms energy: -53.347209 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -4.111 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -147.405447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.405447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.647435 (E_RNA) where: Base-Base interactions energy: -102.439 where: short stacking energy: -24.487 Base-Backbone interact. energy: -0.440 local terms energy: -48.502079 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -246.608109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.608109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.564949 (E_RNA) where: Base-Base interactions energy: -159.151 where: short stacking energy: -77.873 Base-Backbone interact. energy: -0.038 local terms energy: -89.197997 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -226.983941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.983941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.083807 (E_RNA) where: Base-Base interactions energy: -146.692 where: short stacking energy: -63.952 Base-Backbone interact. energy: -0.307 local terms energy: -80.084711 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -18.835 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: 2 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -205.961752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.961752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.546851 (E_RNA) where: Base-Base interactions energy: -138.502 where: short stacking energy: -52.393 Base-Backbone interact. energy: -0.684 local terms energy: -69.481073 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 2.585 (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: 7 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -216.864119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.864119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.302028 (E_RNA) where: Base-Base interactions energy: -148.218 where: short stacking energy: -61.223 Base-Backbone interact. energy: 0.755 local terms energy: -69.838654 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -14.461 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: 3 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -206.808038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.808038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.098251 (E_RNA) where: Base-Base interactions energy: -140.094 where: short stacking energy: -57.405 Base-Backbone interact. energy: -0.884 local terms energy: -66.120380 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -18.219 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: 414 Temperature: 1.221429 Total energy: -161.362241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.362241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.296662 (E_RNA) where: Base-Base interactions energy: -113.047 where: short stacking energy: -46.143 Base-Backbone interact. energy: -0.671 local terms energy: -51.618711 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -145.414045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.414045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.862208 (E_RNA) where: Base-Base interactions energy: -101.926 where: short stacking energy: -40.885 Base-Backbone interact. energy: 0.694 local terms energy: -48.630172 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -11.194 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -3.170 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 4.448 (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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -145.093041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.093041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.516747 (E_RNA) where: Base-Base interactions energy: -98.719 where: short stacking energy: -46.967 Base-Backbone interact. energy: -0.062 local terms energy: -56.904514 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -3.247 tors. eta vs tors. theta energy: -14.497 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -249.152452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.152452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.554845 (E_RNA) where: Base-Base interactions energy: -165.936 where: short stacking energy: -78.034 Base-Backbone interact. energy: -0.021 local terms energy: -83.975597 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -218.332634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.332634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.530741 (E_RNA) where: Base-Base interactions energy: -137.672 where: short stacking energy: -52.873 Base-Backbone interact. energy: -0.437 local terms energy: -80.421145 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -199.025770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.025770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.385804 (E_RNA) where: Base-Base interactions energy: -141.521 where: short stacking energy: -53.327 Base-Backbone interact. energy: -0.557 local terms energy: -62.308333 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -10.057 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -208.700974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.700974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.041201 (E_RNA) where: Base-Base interactions energy: -135.288 where: short stacking energy: -54.644 Base-Backbone interact. energy: -1.297 local terms energy: -72.456088 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -202.546909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.546909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.556068 (E_RNA) where: Base-Base interactions energy: -137.772 where: short stacking energy: -50.122 Base-Backbone interact. energy: 0.401 local terms energy: -65.185195 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -9.895 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -150.117023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.117023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.738788 (E_RNA) where: Base-Base interactions energy: -101.289 where: short stacking energy: -39.334 Base-Backbone interact. energy: -0.251 local terms energy: -54.198692 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 5.622 (S_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: 415 Temperature: 1.285714 Total energy: -150.849737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.849737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.435975 (E_RNA) where: Base-Base interactions energy: -93.203 where: short stacking energy: -40.779 Base-Backbone interact. energy: -0.374 local terms energy: -62.858892 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -10.678 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -120.582461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.582461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.991737 (E_RNA) where: Base-Base interactions energy: -72.936 where: short stacking energy: -31.574 Base-Backbone interact. energy: 0.087 local terms energy: -54.680599 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -247.799836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.799836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.488303 (E_RNA) where: Base-Base interactions energy: -158.391 where: short stacking energy: -70.740 Base-Backbone interact. energy: -0.004 local terms energy: -90.294716 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.688 (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: 416 Temperature: 0.964286 Total energy: -214.004611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.004611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.840816 (E_RNA) where: Base-Base interactions energy: -142.109 where: short stacking energy: -57.742 Base-Backbone interact. energy: -0.256 local terms energy: -72.476221 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -211.853693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.853693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.970516 (E_RNA) where: Base-Base interactions energy: -134.369 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.755 local terms energy: -76.847328 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -14.717 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: 2 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -199.449575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.449575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.009927 (E_RNA) where: Base-Base interactions energy: -143.804 where: short stacking energy: -63.018 Base-Backbone interact. energy: 2.007 local terms energy: -60.618625 where: bonds (distance) C4'-P energy: -7.999 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -212.256510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.256510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.384378 (E_RNA) where: Base-Base interactions energy: -138.915 where: short stacking energy: -54.871 Base-Backbone interact. energy: -0.592 local terms energy: -72.877383 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -157.244325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.244325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.435562 (E_RNA) where: Base-Base interactions energy: -94.321 where: short stacking energy: -40.569 Base-Backbone interact. energy: -0.465 local terms energy: -68.649023 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -126.779006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.779006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.736198 (E_RNA) where: Base-Base interactions energy: -83.323 where: short stacking energy: -25.026 Base-Backbone interact. energy: -0.556 local terms energy: -49.559768 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -138.659777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.659777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.535408 (E_RNA) where: Base-Base interactions energy: -98.566 where: short stacking energy: -40.189 Base-Backbone interact. energy: -0.371 local terms energy: -50.075798 where: bonds (distance) C4'-P energy: -3.599 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -246.300726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.300726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.654276 (E_RNA) where: Base-Base interactions energy: -160.576 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.037 local terms energy: -87.273668 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -23.494 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -223.824439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.824439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.150722 (E_RNA) where: Base-Base interactions energy: -142.479 where: short stacking energy: -59.698 Base-Backbone interact. energy: -0.589 local terms energy: -81.083227 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -16.568 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: 5 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -198.446924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.446924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.512116 (E_RNA) where: Base-Base interactions energy: -135.564 where: short stacking energy: -55.862 Base-Backbone interact. energy: -0.221 local terms energy: -62.727414 where: bonds (distance) C4'-P energy: -10.004 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -204.448567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.448567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.670030 (E_RNA) where: Base-Base interactions energy: -134.612 where: short stacking energy: -51.725 Base-Backbone interact. energy: 0.469 local terms energy: -70.527513 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -11.958 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: 2 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -190.692174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.692174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.472200 (E_RNA) where: Base-Base interactions energy: -128.144 where: short stacking energy: -49.815 Base-Backbone interact. energy: -0.522 local terms energy: -64.806070 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 2.780 (S_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: 417 Temperature: 1.221429 Total energy: -160.768952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.768952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.968715 (E_RNA) where: Base-Base interactions energy: -116.010 where: short stacking energy: -41.648 Base-Backbone interact. energy: -0.977 local terms energy: -48.981629 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -161.604267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.604267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.558719 (E_RNA) where: Base-Base interactions energy: -108.846 where: short stacking energy: -51.126 Base-Backbone interact. energy: -0.120 local terms energy: -60.450450 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -121.413229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.413229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.312148 (E_RNA) where: Base-Base interactions energy: -83.941 where: short stacking energy: -28.793 Base-Backbone interact. energy: -0.202 local terms energy: -42.410403 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -241.238487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.238487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.954655 (E_RNA) where: Base-Base interactions energy: -159.242 where: short stacking energy: -71.059 Base-Backbone interact. energy: -0.027 local terms energy: -82.685703 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -23.410 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: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -220.782695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.782695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.053811 (E_RNA) where: Base-Base interactions energy: -140.188 where: short stacking energy: -53.482 Base-Backbone interact. energy: 0.914 local terms energy: -81.779595 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -208.428089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.428089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.501657 (E_RNA) where: Base-Base interactions energy: -140.658 where: short stacking energy: -56.639 Base-Backbone interact. energy: -0.830 local terms energy: -67.013346 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -214.544725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.544725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.640956 (E_RNA) where: Base-Base interactions energy: -142.371 where: short stacking energy: -55.687 Base-Backbone interact. energy: -1.187 local terms energy: -71.083173 where: bonds (distance) C4'-P energy: -12.171 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -171.473020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.473020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.365577 (E_RNA) where: Base-Base interactions energy: -117.555 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.269 local terms energy: -61.538197 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.996 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -184.010495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.010495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.504615 (E_RNA) where: Base-Base interactions energy: -121.862 where: short stacking energy: -44.626 Base-Backbone interact. energy: -0.754 local terms energy: -63.888983 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -10.729 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -138.801081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.801081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.125456 (E_RNA) where: Base-Base interactions energy: -87.157 where: short stacking energy: -23.553 Base-Backbone interact. energy: -0.202 local terms energy: -56.128907 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -125.526666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.526666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.607648 (E_RNA) where: Base-Base interactions energy: -74.500 where: short stacking energy: -28.018 Base-Backbone interact. energy: -0.049 local terms energy: -57.333361 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -234.791454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.791454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.104505 (E_RNA) where: Base-Base interactions energy: -152.778 where: short stacking energy: -67.619 Base-Backbone interact. energy: -0.018 local terms energy: -83.308728 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -21.248 Dist. restrs. and SS energy: 1.313 (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: 5 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -208.948340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.948340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.513640 (E_RNA) where: Base-Base interactions energy: -133.596 where: short stacking energy: -56.257 Base-Backbone interact. energy: -0.168 local terms energy: -75.750165 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -15.791 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -206.614566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.614566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.862661 (E_RNA) where: Base-Base interactions energy: -137.118 where: short stacking energy: -59.913 Base-Backbone interact. energy: -0.602 local terms energy: -69.142693 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -10.155 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -14.169 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -217.315540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.315540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.514456 (E_RNA) where: Base-Base interactions energy: -144.993 where: short stacking energy: -60.020 Base-Backbone interact. energy: 0.567 local terms energy: -73.088371 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -18.513 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: 419 Temperature: 1.157143 Total energy: -178.504444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.504444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.216311 (E_RNA) where: Base-Base interactions energy: -111.344 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.432 local terms energy: -69.548678 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -177.240588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.240588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.893128 (E_RNA) where: Base-Base interactions energy: -118.447 where: short stacking energy: -37.361 Base-Backbone interact. energy: -0.732 local terms energy: -63.224390 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -122.200417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.200417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.325556 (E_RNA) where: Base-Base interactions energy: -73.019 where: short stacking energy: -30.449 Base-Backbone interact. energy: -0.242 local terms energy: -54.124244 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -3.218 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -113.718583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.718583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.212418 (E_RNA) where: Base-Base interactions energy: -78.628 where: short stacking energy: -34.830 Base-Backbone interact. energy: -0.264 local terms energy: -45.320404 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -2.756 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -228.889057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.889057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.479889 (E_RNA) where: Base-Base interactions energy: -147.029 where: short stacking energy: -59.812 Base-Backbone interact. energy: -0.262 local terms energy: -82.188583 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -235.153554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.153554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.749444 (E_RNA) where: Base-Base interactions energy: -162.983 where: short stacking energy: -73.118 Base-Backbone interact. energy: -0.044 local terms energy: -73.230808 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -10.468 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -214.722108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.722108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.123858 (E_RNA) where: Base-Base interactions energy: -140.034 where: short stacking energy: -52.165 Base-Backbone interact. energy: -0.829 local terms energy: -74.588350 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -224.746727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.746727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.878800 (E_RNA) where: Base-Base interactions energy: -142.241 where: short stacking energy: -55.996 Base-Backbone interact. energy: -0.869 local terms energy: -81.768689 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -180.950172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.950172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.335738 (E_RNA) where: Base-Base interactions energy: -116.361 where: short stacking energy: -39.339 Base-Backbone interact. energy: -0.297 local terms energy: -66.109172 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -170.500860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.500860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.581701 (E_RNA) where: Base-Base interactions energy: -115.887 where: short stacking energy: -47.292 Base-Backbone interact. energy: -0.630 local terms energy: -56.065288 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -133.059982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.059982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.490853 (E_RNA) where: Base-Base interactions energy: -80.695 where: short stacking energy: -28.471 Base-Backbone interact. energy: -0.203 local terms energy: -60.308526 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -114.039332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.039332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.287232 (E_RNA) where: Base-Base interactions energy: -66.578 where: short stacking energy: -28.081 Base-Backbone interact. energy: 0.139 local terms energy: -54.328860 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -227.865971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.865971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.951175 (E_RNA) where: Base-Base interactions energy: -147.344 where: short stacking energy: -63.669 Base-Backbone interact. energy: -0.265 local terms energy: -80.626197 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -237.989553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.989553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.253121 (E_RNA) where: Base-Base interactions energy: -158.627 where: short stacking energy: -71.616 Base-Backbone interact. energy: -0.054 local terms energy: -80.281610 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.264 (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: 421 Temperature: 1.028571 Total energy: -213.892996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.892996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.240721 (E_RNA) where: Base-Base interactions energy: -138.171 where: short stacking energy: -60.427 Base-Backbone interact. energy: -0.690 local terms energy: -75.380283 where: bonds (distance) C4'-P energy: -9.502 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -15.142 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -204.537366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.537366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.653418 (E_RNA) where: Base-Base interactions energy: -138.147 where: short stacking energy: -49.912 Base-Backbone interact. energy: -0.598 local terms energy: -65.908726 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -160.453710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.453710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.233349 (E_RNA) where: Base-Base interactions energy: -102.497 where: short stacking energy: -38.763 Base-Backbone interact. energy: 0.431 local terms energy: -63.269959 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -10.934 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -184.955526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.955526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.733268 (E_RNA) where: Base-Base interactions energy: -116.284 where: short stacking energy: -48.726 Base-Backbone interact. energy: 0.686 local terms energy: -71.135395 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 1.778 (S_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: 421 Temperature: 1.285714 Total energy: -128.451016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.451016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.902200 (E_RNA) where: Base-Base interactions energy: -76.446 where: short stacking energy: -39.727 Base-Backbone interact. energy: -0.227 local terms energy: -65.229465 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -122.096446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.096446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.627325 (E_RNA) where: Base-Base interactions energy: -75.423 where: short stacking energy: -30.231 Base-Backbone interact. energy: -0.175 local terms energy: -56.028706 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 9.531 (S_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: 422 Temperature: 0.900000 Total energy: -217.347545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.347545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.393122 (E_RNA) where: Base-Base interactions energy: -148.736 where: short stacking energy: -63.894 Base-Backbone interact. energy: -0.342 local terms energy: -68.314807 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -12.879 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -12.787 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: 6 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -245.464056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.464056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.860110 (E_RNA) where: Base-Base interactions energy: -160.317 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.054 local terms energy: -87.056868 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -201.488790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.488790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.823583 (E_RNA) where: Base-Base interactions energy: -134.817 where: short stacking energy: -48.515 Base-Backbone interact. energy: -0.679 local terms energy: -66.328113 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -209.691299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.691299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.485582 (E_RNA) where: Base-Base interactions energy: -140.740 where: short stacking energy: -61.406 Base-Backbone interact. energy: -0.718 local terms energy: -69.601461 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -15.341 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -180.493966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.493966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.023715 (E_RNA) where: Base-Base interactions energy: -118.985 where: short stacking energy: -42.173 Base-Backbone interact. energy: -0.522 local terms energy: -69.947094 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -156.311361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.311361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.530001 (E_RNA) where: Base-Base interactions energy: -99.787 where: short stacking energy: -33.925 Base-Backbone interact. energy: -0.184 local terms energy: -58.558487 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -140.555444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.555444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.023561 (E_RNA) where: Base-Base interactions energy: -92.001 where: short stacking energy: -43.933 Base-Backbone interact. energy: -1.452 local terms energy: -55.570470 where: bonds (distance) C4'-P energy: -5.653 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -12.095 Dist. restrs. and SS energy: 8.468 (S_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: 422 Temperature: 1.350000 Total energy: -126.703249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.703249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.485045 (E_RNA) where: Base-Base interactions energy: -83.672 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.199 local terms energy: -49.613605 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 6.782 (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: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -210.808588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.808588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.175071 (E_RNA) where: Base-Base interactions energy: -143.681 where: short stacking energy: -57.541 Base-Backbone interact. energy: 0.135 local terms energy: -67.629008 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -235.365435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.365435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.902131 (E_RNA) where: Base-Base interactions energy: -157.521 where: short stacking energy: -66.284 Base-Backbone interact. energy: -0.078 local terms energy: -80.056234 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -204.223264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.223264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.052515 (E_RNA) where: Base-Base interactions energy: -128.335 where: short stacking energy: -51.057 Base-Backbone interact. energy: -0.696 local terms energy: -76.020942 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -6.202 tors. eta vs tors. theta energy: -14.609 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: 7 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -215.056323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.056323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.181618 (E_RNA) where: Base-Base interactions energy: -142.149 where: short stacking energy: -52.578 Base-Backbone interact. energy: -0.760 local terms energy: -72.272980 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -167.288831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.288831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.225226 (E_RNA) where: Base-Base interactions energy: -109.402 where: short stacking energy: -31.780 Base-Backbone interact. energy: 1.934 local terms energy: -66.756811 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -157.752007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.752007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.821255 (E_RNA) where: Base-Base interactions energy: -98.809 where: short stacking energy: -42.165 Base-Backbone interact. energy: -0.140 local terms energy: -59.874815 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 1.069 (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: 1 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -139.509921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.509921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.214325 (E_RNA) where: Base-Base interactions energy: -87.046 where: short stacking energy: -41.348 Base-Backbone interact. energy: 0.297 local terms energy: -58.465657 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 5.704 (S_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: 423 Temperature: 1.350000 Total energy: -123.304219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.304219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.207788 (E_RNA) where: Base-Base interactions energy: -83.504 where: short stacking energy: -36.236 Base-Backbone interact. energy: 0.233 local terms energy: -47.936853 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -0.429 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -234.440810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.440810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.686404 (E_RNA) where: Base-Base interactions energy: -159.341 where: short stacking energy: -75.571 Base-Backbone interact. energy: -0.016 local terms energy: -77.915863 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -219.499336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.499336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.626757 (E_RNA) where: Base-Base interactions energy: -145.459 where: short stacking energy: -60.811 Base-Backbone interact. energy: -0.130 local terms energy: -74.037233 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -216.436771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.436771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.764746 (E_RNA) where: Base-Base interactions energy: -134.972 where: short stacking energy: -56.751 Base-Backbone interact. energy: -0.525 local terms energy: -81.267691 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -206.374068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.374068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.240006 (E_RNA) where: Base-Base interactions energy: -135.772 where: short stacking energy: -58.320 Base-Backbone interact. energy: -0.452 local terms energy: -71.015674 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -15.516 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -163.673777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.673777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.565531 (E_RNA) where: Base-Base interactions energy: -110.049 where: short stacking energy: -44.219 Base-Backbone interact. energy: -0.092 local terms energy: -58.784355 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -1.514 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -191.533443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.533443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.865605 (E_RNA) where: Base-Base interactions energy: -127.476 where: short stacking energy: -44.066 Base-Backbone interact. energy: 0.345 local terms energy: -66.735233 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -5.832 tors. eta vs tors. theta energy: -13.261 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: 8 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -120.850654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.850654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.451669 (E_RNA) where: Base-Base interactions energy: -79.371 where: short stacking energy: -26.839 Base-Backbone interact. energy: -1.171 local terms energy: -51.909327 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 11.601 (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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -137.549668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.549668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.810506 (E_RNA) where: Base-Base interactions energy: -90.387 where: short stacking energy: -46.142 Base-Backbone interact. energy: 0.319 local terms energy: -55.742914 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -6.432 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -231.469908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.469908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.791936 (E_RNA) where: Base-Base interactions energy: -154.412 where: short stacking energy: -72.371 Base-Backbone interact. energy: -0.020 local terms energy: -79.677151 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -214.473793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.473793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.365214 (E_RNA) where: Base-Base interactions energy: -145.428 where: short stacking energy: -61.246 Base-Backbone interact. energy: -1.755 local terms energy: -68.181485 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -17.877 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: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -214.341123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.341123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.770675 (E_RNA) where: Base-Base interactions energy: -134.324 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.233 local terms energy: -80.214319 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -212.357064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.357064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.813296 (E_RNA) where: Base-Base interactions energy: -140.018 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.370 local terms energy: -72.425193 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -166.511617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.511617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.238632 (E_RNA) where: Base-Base interactions energy: -107.955 where: short stacking energy: -48.635 Base-Backbone interact. energy: -0.175 local terms energy: -63.108713 where: bonds (distance) C4'-P energy: -9.359 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -196.759436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.759436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.188665 (E_RNA) where: Base-Base interactions energy: -138.428 where: short stacking energy: -49.575 Base-Backbone interact. energy: 0.468 local terms energy: -61.229078 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -9.393 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 2.429 (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: 425 Temperature: 1.285714 Total energy: -178.757514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.757514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.539280 (E_RNA) where: Base-Base interactions energy: -109.077 where: short stacking energy: -46.747 Base-Backbone interact. energy: 1.454 local terms energy: -71.916036 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -12.182 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -139.430302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.430302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.554680 (E_RNA) where: Base-Base interactions energy: -90.872 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.175 local terms energy: -51.556003 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -237.125353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.125353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.637570 (E_RNA) where: Base-Base interactions energy: -149.283 where: short stacking energy: -66.015 Base-Backbone interact. energy: -0.046 local terms energy: -89.468279 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -220.848991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.848991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.058990 (E_RNA) where: Base-Base interactions energy: -147.155 where: short stacking energy: -60.902 Base-Backbone interact. energy: -0.918 local terms energy: -72.986669 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -207.501768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.501768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.805225 (E_RNA) where: Base-Base interactions energy: -139.502 where: short stacking energy: -54.617 Base-Backbone interact. energy: -0.564 local terms energy: -67.738632 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -201.575391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.575391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.767661 (E_RNA) where: Base-Base interactions energy: -132.144 where: short stacking energy: -49.472 Base-Backbone interact. energy: -0.124 local terms energy: -69.499355 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -10.639 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: 2 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -186.722773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.722773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.134894 (E_RNA) where: Base-Base interactions energy: -120.217 where: short stacking energy: -41.983 Base-Backbone interact. energy: -0.655 local terms energy: -72.263324 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -168.402526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.402526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.043466 (E_RNA) where: Base-Base interactions energy: -102.204 where: short stacking energy: -40.197 Base-Backbone interact. energy: -0.459 local terms energy: -69.380179 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 3.641 (S_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: 426 Temperature: 1.285714 Total energy: -179.122854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.122854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.301794 (E_RNA) where: Base-Base interactions energy: -129.850 where: short stacking energy: -48.869 Base-Backbone interact. energy: -0.216 local terms energy: -50.236049 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 1.179 (S_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: 426 Temperature: 1.350000 Total energy: -138.693780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.693780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.487136 (E_RNA) where: Base-Base interactions energy: -89.797 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.229 local terms energy: -56.460209 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -14.174 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -239.834961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.834961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.375136 (E_RNA) where: Base-Base interactions energy: -156.061 where: short stacking energy: -76.086 Base-Backbone interact. energy: -0.007 local terms energy: -85.346897 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -223.293577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.293577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.658432 (E_RNA) where: Base-Base interactions energy: -146.850 where: short stacking energy: -55.280 Base-Backbone interact. energy: -0.526 local terms energy: -76.645218 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -201.307446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.307446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.478240 (E_RNA) where: Base-Base interactions energy: -141.487 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.913 local terms energy: -59.078200 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -13.658 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: 2 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -192.938465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.938465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.939042 (E_RNA) where: Base-Base interactions energy: -124.130 where: short stacking energy: -42.696 Base-Backbone interact. energy: -0.532 local terms energy: -71.277185 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -13.899 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -196.438572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.438572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.906779 (E_RNA) where: Base-Base interactions energy: -135.387 where: short stacking energy: -52.580 Base-Backbone interact. energy: 0.306 local terms energy: -61.826189 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -172.465171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.465171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.738382 (E_RNA) where: Base-Base interactions energy: -120.750 where: short stacking energy: -48.298 Base-Backbone interact. energy: -0.388 local terms energy: -51.600392 where: bonds (distance) C4'-P energy: -6.124 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -12.352 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -8.963 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: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -136.056209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.056209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.504891 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -27.746 Base-Backbone interact. energy: -0.952 local terms energy: -68.160253 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -4.996 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -132.965654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.965654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.234196 (E_RNA) where: Base-Base interactions energy: -87.090 where: short stacking energy: -44.124 Base-Backbone interact. energy: 0.201 local terms energy: -58.367002 where: bonds (distance) C4'-P energy: -10.427 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 12.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -233.677633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.677633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.960245 (E_RNA) where: Base-Base interactions energy: -144.822 where: short stacking energy: -58.048 Base-Backbone interact. energy: -0.553 local terms energy: -88.585353 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -17.230 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -237.072707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.072707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.303174 (E_RNA) where: Base-Base interactions energy: -154.860 where: short stacking energy: -70.427 Base-Backbone interact. energy: -0.323 local terms energy: -82.688619 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -203.984393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.984393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.744656 (E_RNA) where: Base-Base interactions energy: -144.169 where: short stacking energy: -51.478 Base-Backbone interact. energy: 0.956 local terms energy: -62.531643 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -206.785481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.785481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.173365 (E_RNA) where: Base-Base interactions energy: -140.188 where: short stacking energy: -61.851 Base-Backbone interact. energy: -1.156 local terms energy: -65.829770 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -167.892507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.892507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.590014 (E_RNA) where: Base-Base interactions energy: -111.704 where: short stacking energy: -35.441 Base-Backbone interact. energy: -0.191 local terms energy: -57.327010 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -192.234969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.234969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.757490 (E_RNA) where: Base-Base interactions energy: -124.916 where: short stacking energy: -44.998 Base-Backbone interact. energy: -0.738 local terms energy: -67.103008 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -8.791 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -128.190350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.190350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.086208 (E_RNA) where: Base-Base interactions energy: -81.712 where: short stacking energy: -28.743 Base-Backbone interact. energy: -0.393 local terms energy: -50.980793 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -3.907 Dist. restrs. and SS energy: 4.896 (S_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: -133.214743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.214743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.065893 (E_RNA) where: Base-Base interactions energy: -91.575 where: short stacking energy: -46.933 Base-Backbone interact. energy: 1.348 local terms energy: -56.696279 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 12.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -226.489075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.489075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.679607 (E_RNA) where: Base-Base interactions energy: -142.667 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.305 local terms energy: -83.887787 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.191 (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: 429 Temperature: 0.964286 Total energy: -228.240503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.240503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.091196 (E_RNA) where: Base-Base interactions energy: -149.978 where: short stacking energy: -66.269 Base-Backbone interact. energy: -0.045 local terms energy: -80.406371 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -206.915954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.915954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.634295 (E_RNA) where: Base-Base interactions energy: -143.788 where: short stacking energy: -56.566 Base-Backbone interact. energy: -0.544 local terms energy: -65.301944 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -200.345348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.345348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.720025 (E_RNA) where: Base-Base interactions energy: -131.452 where: short stacking energy: -54.428 Base-Backbone interact. energy: -0.613 local terms energy: -70.258030 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -177.709789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.709789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.158979 (E_RNA) where: Base-Base interactions energy: -119.155 where: short stacking energy: -40.342 Base-Backbone interact. energy: -0.479 local terms energy: -58.525078 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -9.283 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -179.799198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.799198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.707179 (E_RNA) where: Base-Base interactions energy: -114.803 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.487 local terms energy: -65.417408 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -9.907 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -131.903845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.903845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.612035 (E_RNA) where: Base-Base interactions energy: -83.967 where: short stacking energy: -37.638 Base-Backbone interact. energy: -0.132 local terms energy: -54.397908 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -149.699532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.699532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.198660 (E_RNA) where: Base-Base interactions energy: -102.249 where: short stacking energy: -43.524 Base-Backbone interact. energy: -0.216 local terms energy: -56.628126 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 8.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -239.307118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.307118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.756320 (E_RNA) where: Base-Base interactions energy: -158.049 where: short stacking energy: -74.517 Base-Backbone interact. energy: -0.100 local terms energy: -83.965623 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -209.413033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.413033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.721716 (E_RNA) where: Base-Base interactions energy: -142.017 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.461 local terms energy: -69.901037 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -7.241 tors. eta vs tors. theta energy: -16.658 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -195.721900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.721900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.831359 (E_RNA) where: Base-Base interactions energy: -132.518 where: short stacking energy: -51.992 Base-Backbone interact. energy: -0.514 local terms energy: -65.081275 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -198.907844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.907844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.526547 (E_RNA) where: Base-Base interactions energy: -133.677 where: short stacking energy: -50.734 Base-Backbone interact. energy: -0.758 local terms energy: -66.091934 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -187.482667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.482667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.786838 (E_RNA) where: Base-Base interactions energy: -126.534 where: short stacking energy: -46.925 Base-Backbone interact. energy: -0.431 local terms energy: -60.822587 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -196.444787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.444787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.681725 (E_RNA) where: Base-Base interactions energy: -131.001 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.587 local terms energy: -65.094262 where: bonds (distance) C4'-P energy: -10.736 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -149.158481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.158481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.852440 (E_RNA) where: Base-Base interactions energy: -97.061 where: short stacking energy: -34.353 Base-Backbone interact. energy: -0.097 local terms energy: -54.694595 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -138.046144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.046144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.793960 (E_RNA) where: Base-Base interactions energy: -94.875 where: short stacking energy: -22.241 Base-Backbone interact. energy: -0.323 local terms energy: -45.132245 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -4.957 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -238.103680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.103680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.490251 (E_RNA) where: Base-Base interactions energy: -154.813 where: short stacking energy: -69.803 Base-Backbone interact. energy: -0.036 local terms energy: -85.316390 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -218.698420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.698420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.763281 (E_RNA) where: Base-Base interactions energy: -138.317 where: short stacking energy: -51.607 Base-Backbone interact. energy: -0.378 local terms energy: -81.344392 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -189.844025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.844025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.263487 (E_RNA) where: Base-Base interactions energy: -132.124 where: short stacking energy: -45.280 Base-Backbone interact. energy: 0.737 local terms energy: -58.876241 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -202.305813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.305813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.427344 (E_RNA) where: Base-Base interactions energy: -141.735 where: short stacking energy: -50.971 Base-Backbone interact. energy: -0.851 local terms energy: -60.840871 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 1.122 (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: 431 Temperature: 1.157143 Total energy: -200.644659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.644659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.763141 (E_RNA) where: Base-Base interactions energy: -134.107 where: short stacking energy: -53.964 Base-Backbone interact. energy: 0.724 local terms energy: -67.380475 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -189.125207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.125207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.349311 (E_RNA) where: Base-Base interactions energy: -124.703 where: short stacking energy: -45.921 Base-Backbone interact. energy: -1.014 local terms energy: -63.632524 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -148.105850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.105850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.947826 (E_RNA) where: Base-Base interactions energy: -101.045 where: short stacking energy: -37.922 Base-Backbone interact. energy: -0.391 local terms energy: -54.512248 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -3.171 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -135.394084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.394084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.826920 (E_RNA) where: Base-Base interactions energy: -106.697 where: short stacking energy: -34.039 Base-Backbone interact. energy: -0.039 local terms energy: -32.011582 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -7.926 flat angles C4'-P-C4' energy: -4.589 flat angles P-C4'-P energy: -2.087 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -230.524520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.524520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.788051 (E_RNA) where: Base-Base interactions energy: -151.961 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.085 local terms energy: -80.386939 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -216.731814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.731814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.927748 (E_RNA) where: Base-Base interactions energy: -149.185 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.676 local terms energy: -68.815541 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -202.852291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.852291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.583539 (E_RNA) where: Base-Base interactions energy: -135.968 where: short stacking energy: -47.990 Base-Backbone interact. energy: -0.494 local terms energy: -68.121242 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -183.653444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.653444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.875344 (E_RNA) where: Base-Base interactions energy: -117.999 where: short stacking energy: -41.397 Base-Backbone interact. energy: -0.409 local terms energy: -65.466821 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -194.230268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.230268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.694692 (E_RNA) where: Base-Base interactions energy: -129.878 where: short stacking energy: -53.497 Base-Backbone interact. energy: -0.208 local terms energy: -65.043800 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -11.306 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -188.160204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.160204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.511949 (E_RNA) where: Base-Base interactions energy: -118.402 where: short stacking energy: -43.899 Base-Backbone interact. energy: -0.570 local terms energy: -69.540509 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -12.309 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -118.414511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.414511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.825785 (E_RNA) where: Base-Base interactions energy: -85.398 where: short stacking energy: -30.454 Base-Backbone interact. energy: -0.179 local terms energy: -40.248558 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -0.799 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -129.555229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.555229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.142597 (E_RNA) where: Base-Base interactions energy: -86.449 where: short stacking energy: -29.139 Base-Backbone interact. energy: -0.257 local terms energy: -48.436288 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -238.461817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.461817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.710083 (E_RNA) where: Base-Base interactions energy: -154.214 where: short stacking energy: -69.974 Base-Backbone interact. energy: -0.004 local terms energy: -87.448158 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -225.892223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.892223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.029315 (E_RNA) where: Base-Base interactions energy: -148.977 where: short stacking energy: -64.015 Base-Backbone interact. energy: -0.542 local terms energy: -76.739273 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.137 (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: 2 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -193.863783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.863783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.873699 (E_RNA) where: Base-Base interactions energy: -131.485 where: short stacking energy: -39.733 Base-Backbone interact. energy: -0.652 local terms energy: -62.736472 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -9.598 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -192.994999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.994999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.177859 (E_RNA) where: Base-Base interactions energy: -130.430 where: short stacking energy: -49.679 Base-Backbone interact. energy: -0.636 local terms energy: -62.112772 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -173.246188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.246188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.159254 (E_RNA) where: Base-Base interactions energy: -117.444 where: short stacking energy: -44.598 Base-Backbone interact. energy: -0.809 local terms energy: -56.312714 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -172.216233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.216233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.709387 (E_RNA) where: Base-Base interactions energy: -111.174 where: short stacking energy: -44.919 Base-Backbone interact. energy: -0.028 local terms energy: -64.507353 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -137.219006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.219006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.379031 (E_RNA) where: Base-Base interactions energy: -87.552 where: short stacking energy: -29.939 Base-Backbone interact. energy: -0.414 local terms energy: -53.413479 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -9.298 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -3.902 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: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -133.826568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.826568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.350904 (E_RNA) where: Base-Base interactions energy: -89.416 where: short stacking energy: -23.679 Base-Backbone interact. energy: 0.681 local terms energy: -50.616656 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -5.073 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -234.605775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.605775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.012308 (E_RNA) where: Base-Base interactions energy: -164.122 where: short stacking energy: -73.946 Base-Backbone interact. energy: -0.016 local terms energy: -74.055961 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -214.289462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.289462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.818643 (E_RNA) where: Base-Base interactions energy: -138.194 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.557 local terms energy: -77.033382 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -196.298020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.298020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.202271 (E_RNA) where: Base-Base interactions energy: -128.534 where: short stacking energy: -42.445 Base-Backbone interact. energy: -0.239 local terms energy: -68.429714 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -192.664467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.664467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.421968 (E_RNA) where: Base-Base interactions energy: -125.892 where: short stacking energy: -46.803 Base-Backbone interact. energy: -0.172 local terms energy: -67.358168 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -8.976 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: 8 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -191.810403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.810403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.212217 (E_RNA) where: Base-Base interactions energy: -130.044 where: short stacking energy: -44.352 Base-Backbone interact. energy: -0.998 local terms energy: -61.170117 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -5.975 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -182.006071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.006071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.050329 (E_RNA) where: Base-Base interactions energy: -119.552 where: short stacking energy: -37.596 Base-Backbone interact. energy: -0.939 local terms energy: -62.559422 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -127.648792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.648792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.370448 (E_RNA) where: Base-Base interactions energy: -79.575 where: short stacking energy: -25.334 Base-Backbone interact. energy: -0.283 local terms energy: -57.513155 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 9.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -119.089242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.089242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.166606 (E_RNA) where: Base-Base interactions energy: -76.321 where: short stacking energy: -31.504 Base-Backbone interact. energy: -0.390 local terms energy: -46.455972 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -5.303 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -2.658 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -236.156501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.156501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.497837 (E_RNA) where: Base-Base interactions energy: -161.677 where: short stacking energy: -73.419 Base-Backbone interact. energy: -0.005 local terms energy: -77.315192 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -216.688037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.688037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.763676 (E_RNA) where: Base-Base interactions energy: -146.074 where: short stacking energy: -58.120 Base-Backbone interact. energy: -0.567 local terms energy: -70.526429 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -203.756372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.756372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.510905 (E_RNA) where: Base-Base interactions energy: -133.355 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.749 local terms energy: -70.406679 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -203.827965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.827965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.232295 (E_RNA) where: Base-Base interactions energy: -134.264 where: short stacking energy: -53.187 Base-Backbone interact. energy: -0.384 local terms energy: -70.585147 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -187.419764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.419764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.642118 (E_RNA) where: Base-Base interactions energy: -122.218 where: short stacking energy: -43.580 Base-Backbone interact. energy: -0.415 local terms energy: -65.008905 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -145.537145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.537145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.379436 (E_RNA) where: Base-Base interactions energy: -86.919 where: short stacking energy: -28.957 Base-Backbone interact. energy: -0.383 local terms energy: -65.077478 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -183.049909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.049909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.655782 (E_RNA) where: Base-Base interactions energy: -123.022 where: short stacking energy: -41.097 Base-Backbone interact. energy: -0.625 local terms energy: -61.008689 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -9.457 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 1.606 (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: 435 Temperature: 1.350000 Total energy: -132.755517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.755517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.836697 (E_RNA) where: Base-Base interactions energy: -72.163 where: short stacking energy: -31.002 Base-Backbone interact. energy: -0.322 local terms energy: -66.351734 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -229.977556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.977556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.148388 (E_RNA) where: Base-Base interactions energy: -160.750 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.006 local terms energy: -71.191480 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -223.366411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.366411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.552021 (E_RNA) where: Base-Base interactions energy: -144.583 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.558 local terms energy: -78.411116 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -218.279493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.279493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.304754 (E_RNA) where: Base-Base interactions energy: -137.572 where: short stacking energy: -50.242 Base-Backbone interact. energy: -0.021 local terms energy: -80.711075 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -198.885400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.885400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.443784 (E_RNA) where: Base-Base interactions energy: -133.283 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.404 local terms energy: -65.756790 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -179.074808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.074808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.181972 (E_RNA) where: Base-Base interactions energy: -125.865 where: short stacking energy: -48.728 Base-Backbone interact. energy: -0.938 local terms energy: -52.378218 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -10.990 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -146.834648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.834648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.235364 (E_RNA) where: Base-Base interactions energy: -93.454 where: short stacking energy: -29.463 Base-Backbone interact. energy: 0.349 local terms energy: -62.131014 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -120.485858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.485858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.087326 (E_RNA) where: Base-Base interactions energy: -75.044 where: short stacking energy: -20.628 Base-Backbone interact. energy: 1.530 local terms energy: -50.573622 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -8.641 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -4.596 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -162.958374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.958374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.159653 (E_RNA) where: Base-Base interactions energy: -111.165 where: short stacking energy: -42.625 Base-Backbone interact. energy: -0.225 local terms energy: -56.384943 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -235.312396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.312396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.484033 (E_RNA) where: Base-Base interactions energy: -155.232 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.070 local terms energy: -83.784566 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -207.112255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.112255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.315178 (E_RNA) where: Base-Base interactions energy: -137.258 where: short stacking energy: -50.444 Base-Backbone interact. energy: -0.231 local terms energy: -69.826095 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -215.834886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.834886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.870063 (E_RNA) where: Base-Base interactions energy: -144.037 where: short stacking energy: -55.997 Base-Backbone interact. energy: 1.051 local terms energy: -72.883961 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -15.198 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: 2 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -213.121834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.121834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.339192 (E_RNA) where: Base-Base interactions energy: -146.595 where: short stacking energy: -60.146 Base-Backbone interact. energy: -0.350 local terms energy: -66.394234 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -185.679463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.679463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.954985 (E_RNA) where: Base-Base interactions energy: -130.375 where: short stacking energy: -44.072 Base-Backbone interact. energy: 0.488 local terms energy: -56.067559 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -156.234004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.234004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.589896 (E_RNA) where: Base-Base interactions energy: -105.372 where: short stacking energy: -46.255 Base-Backbone interact. energy: -0.060 local terms energy: -59.158024 where: bonds (distance) C4'-P energy: -4.855 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 8.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -108.366168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.366168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.156995 (E_RNA) where: Base-Base interactions energy: -70.283 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.437 local terms energy: -49.116883 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -137.696967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.696967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.311327 (E_RNA) where: Base-Base interactions energy: -84.828 where: short stacking energy: -25.433 Base-Backbone interact. energy: -1.812 local terms energy: -52.670939 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -238.329319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.329319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.286082 (E_RNA) where: Base-Base interactions energy: -161.453 where: short stacking energy: -76.977 Base-Backbone interact. energy: -0.072 local terms energy: -81.553864 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -217.554363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.554363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.777068 (E_RNA) where: Base-Base interactions energy: -146.035 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.057 local terms energy: -71.685283 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -211.281954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.281954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.318339 (E_RNA) where: Base-Base interactions energy: -136.997 where: short stacking energy: -48.221 Base-Backbone interact. energy: 0.774 local terms energy: -75.095180 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -16.293 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: 2 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -218.004853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.004853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.460256 (E_RNA) where: Base-Base interactions energy: -147.976 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.551 local terms energy: -69.933383 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -198.373736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.373736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.965852 (E_RNA) where: Base-Base interactions energy: -136.335 where: short stacking energy: -60.752 Base-Backbone interact. energy: -0.112 local terms energy: -62.518966 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -13.508 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -159.252483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.252483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.152379 (E_RNA) where: Base-Base interactions energy: -112.412 where: short stacking energy: -43.193 Base-Backbone interact. energy: -0.228 local terms energy: -52.512922 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 5.900 (S_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: 438 Temperature: 1.285714 Total energy: -156.677625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.677625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.339553 (E_RNA) where: Base-Base interactions energy: -111.280 where: short stacking energy: -52.501 Base-Backbone interact. energy: 1.934 local terms energy: -53.992739 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -8.699 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 6.662 (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: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -113.465916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.465916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.537106 (E_RNA) where: Base-Base interactions energy: -68.082 where: short stacking energy: -20.563 Base-Backbone interact. energy: -0.426 local terms energy: -52.659746 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -230.610422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.610422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.832549 (E_RNA) where: Base-Base interactions energy: -159.065 where: short stacking energy: -72.397 Base-Backbone interact. energy: -0.075 local terms energy: -75.747643 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -216.440798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.440798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.698683 (E_RNA) where: Base-Base interactions energy: -135.472 where: short stacking energy: -53.155 Base-Backbone interact. energy: -0.305 local terms energy: -80.921563 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -203.235835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.235835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.762093 (E_RNA) where: Base-Base interactions energy: -128.972 where: short stacking energy: -55.661 Base-Backbone interact. energy: -0.273 local terms energy: -74.517550 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -11.796 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: 2 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -213.642473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.642473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.882291 (E_RNA) where: Base-Base interactions energy: -143.638 where: short stacking energy: -57.657 Base-Backbone interact. energy: 2.546 local terms energy: -72.790196 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -8.600 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -199.006372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.006372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.085857 (E_RNA) where: Base-Base interactions energy: -127.907 where: short stacking energy: -43.988 Base-Backbone interact. energy: -0.104 local terms energy: -71.150602 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -173.499899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.499899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.908021 (E_RNA) where: Base-Base interactions energy: -111.650 where: short stacking energy: -45.326 Base-Backbone interact. energy: -0.687 local terms energy: -66.851770 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -150.571125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.571125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.475097 (E_RNA) where: Base-Base interactions energy: -97.472 where: short stacking energy: -30.481 Base-Backbone interact. energy: -0.215 local terms energy: -59.788896 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -7.141 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -129.111720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.111720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.153681 (E_RNA) where: Base-Base interactions energy: -89.875 where: short stacking energy: -33.716 Base-Backbone interact. energy: 0.049 local terms energy: -46.109957 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -5.753 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -219.611329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.611329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.786162 (E_RNA) where: Base-Base interactions energy: -147.930 where: short stacking energy: -63.212 Base-Backbone interact. energy: -0.768 local terms energy: -71.120235 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -229.883644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.883644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.934027 (E_RNA) where: Base-Base interactions energy: -148.926 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.030 local terms energy: -84.007317 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -226.348718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.348718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.403105 (E_RNA) where: Base-Base interactions energy: -153.428 where: short stacking energy: -62.929 Base-Backbone interact. energy: -0.301 local terms energy: -72.674047 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -17.032 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -199.087486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.087486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.495195 (E_RNA) where: Base-Base interactions energy: -129.594 where: short stacking energy: -50.459 Base-Backbone interact. energy: -0.256 local terms energy: -69.645591 where: bonds (distance) C4'-P energy: -14.220 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -19.019 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: 440 Temperature: 1.157143 Total energy: -186.115783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.115783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.313918 (E_RNA) where: Base-Base interactions energy: -127.477 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.664 local terms energy: -61.811337 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -183.202354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.202354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.263065 (E_RNA) where: Base-Base interactions energy: -112.723 where: short stacking energy: -36.310 Base-Backbone interact. energy: -0.287 local terms energy: -72.745761 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -119.605496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.605496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.136393 (E_RNA) where: Base-Base interactions energy: -86.687 where: short stacking energy: -32.089 Base-Backbone interact. energy: 0.202 local terms energy: -38.068629 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -10.122 flat angles C4'-P-C4' energy: -4.600 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -4.548 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -149.616487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.616487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.511653 (E_RNA) where: Base-Base interactions energy: -96.908 where: short stacking energy: -31.389 Base-Backbone interact. energy: 0.639 local terms energy: -60.431227 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -11.171 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -222.180703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.180703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.439286 (E_RNA) where: Base-Base interactions energy: -142.511 where: short stacking energy: -53.666 Base-Backbone interact. energy: -0.654 local terms energy: -79.316549 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -221.991566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.991566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.290639 (E_RNA) where: Base-Base interactions energy: -144.689 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.011 local terms energy: -81.546163 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -225.839688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.839688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.939120 (E_RNA) where: Base-Base interactions energy: -152.389 where: short stacking energy: -60.005 Base-Backbone interact. energy: -0.240 local terms energy: -73.310363 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -190.122159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.122159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.458558 (E_RNA) where: Base-Base interactions energy: -131.445 where: short stacking energy: -49.118 Base-Backbone interact. energy: -0.542 local terms energy: -60.690356 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -9.196 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -188.110590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.110590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.767101 (E_RNA) where: Base-Base interactions energy: -121.365 where: short stacking energy: -50.908 Base-Backbone interact. energy: -0.026 local terms energy: -69.635632 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -179.059708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.059708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.283001 (E_RNA) where: Base-Base interactions energy: -119.899 where: short stacking energy: -46.283 Base-Backbone interact. energy: -0.280 local terms energy: -62.123373 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -8.878 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -125.938674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.938674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.762420 (E_RNA) where: Base-Base interactions energy: -88.547 where: short stacking energy: -36.128 Base-Backbone interact. energy: -0.090 local terms energy: -44.208289 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -5.234 flat angles P-C4'-P energy: -2.668 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -124.492117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.492117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.256385 (E_RNA) where: Base-Base interactions energy: -77.978 where: short stacking energy: -31.974 Base-Backbone interact. energy: -1.213 local terms energy: -57.010164 where: bonds (distance) C4'-P energy: -6.067 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -234.160936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.160936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.278900 (E_RNA) where: Base-Base interactions energy: -153.101 where: short stacking energy: -66.347 Base-Backbone interact. energy: -0.769 local terms energy: -80.408838 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -240.558992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.558992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.730280 (E_RNA) where: Base-Base interactions energy: -160.464 where: short stacking energy: -76.551 Base-Backbone interact. energy: -0.004 local terms energy: -85.887739 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -22.341 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -205.140361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.140361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.089412 (E_RNA) where: Base-Base interactions energy: -135.351 where: short stacking energy: -59.041 Base-Backbone interact. energy: -0.490 local terms energy: -71.563221 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -198.781430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.781430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.303023 (E_RNA) where: Base-Base interactions energy: -129.957 where: short stacking energy: -44.784 Base-Backbone interact. energy: -0.384 local terms energy: -68.962431 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -188.976129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.976129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.916621 (E_RNA) where: Base-Base interactions energy: -135.988 where: short stacking energy: -53.490 Base-Backbone interact. energy: 2.813 local terms energy: -58.683457 where: bonds (distance) C4'-P energy: -9.011 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -172.272919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.272919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.400650 (E_RNA) where: Base-Base interactions energy: -115.078 where: short stacking energy: -43.134 Base-Backbone interact. energy: 1.183 local terms energy: -63.277977 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -134.440824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.440824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.393078 (E_RNA) where: Base-Base interactions energy: -96.504 where: short stacking energy: -32.857 Base-Backbone interact. energy: -0.296 local terms energy: -47.146646 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -5.637 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -128.862485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.862485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.584144 (E_RNA) where: Base-Base interactions energy: -77.761 where: short stacking energy: -35.510 Base-Backbone interact. energy: 2.972 local terms energy: -63.154929 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -228.796556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.796556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.849609 (E_RNA) where: Base-Base interactions energy: -152.346 where: short stacking energy: -67.529 Base-Backbone interact. energy: -0.381 local terms energy: -76.122605 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -232.471243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.471243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.557985 (E_RNA) where: Base-Base interactions energy: -154.746 where: short stacking energy: -70.615 Base-Backbone interact. energy: -0.059 local terms energy: -82.084089 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -210.318745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.318745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.892494 (E_RNA) where: Base-Base interactions energy: -136.449 where: short stacking energy: -52.114 Base-Backbone interact. energy: -0.310 local terms energy: -74.133240 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -15.526 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -200.561198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.561198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.262872 (E_RNA) where: Base-Base interactions energy: -137.776 where: short stacking energy: -52.778 Base-Backbone interact. energy: -0.463 local terms energy: -63.023780 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -194.558817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.558817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.024535 (E_RNA) where: Base-Base interactions energy: -138.389 where: short stacking energy: -56.501 Base-Backbone interact. energy: -0.480 local terms energy: -56.155054 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -9.368 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -16.476 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: 443 Temperature: 1.221429 Total energy: -172.628616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.628616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.702230 (E_RNA) where: Base-Base interactions energy: -119.179 where: short stacking energy: -48.289 Base-Backbone interact. energy: -0.125 local terms energy: -55.398557 where: bonds (distance) C4'-P energy: -10.584 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -139.677011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.677011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.887867 (E_RNA) where: Base-Base interactions energy: -85.851 where: short stacking energy: -33.448 Base-Backbone interact. energy: 1.515 local terms energy: -63.923337 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -121.120885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.120885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.742886 (E_RNA) where: Base-Base interactions energy: -76.153 where: short stacking energy: -19.385 Base-Backbone interact. energy: -0.240 local terms energy: -52.969901 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -14.339 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -227.996039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.996039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.115641 (E_RNA) where: Base-Base interactions energy: -160.491 where: short stacking energy: -72.530 Base-Backbone interact. energy: -0.022 local terms energy: -70.305267 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -220.204166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.204166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.324391 (E_RNA) where: Base-Base interactions energy: -146.552 where: short stacking energy: -62.765 Base-Backbone interact. energy: -0.388 local terms energy: -73.383919 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -16.952 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -212.064979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.064979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.306489 (E_RNA) where: Base-Base interactions energy: -146.075 where: short stacking energy: -57.306 Base-Backbone interact. energy: -0.170 local terms energy: -67.474440 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -197.918389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.918389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.081275 (E_RNA) where: Base-Base interactions energy: -133.910 where: short stacking energy: -49.314 Base-Backbone interact. energy: -0.298 local terms energy: -64.135131 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -200.411090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.411090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.678633 (E_RNA) where: Base-Base interactions energy: -132.791 where: short stacking energy: -48.725 Base-Backbone interact. energy: -0.311 local terms energy: -67.576138 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -174.767194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.767194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.427823 (E_RNA) where: Base-Base interactions energy: -109.560 where: short stacking energy: -41.088 Base-Backbone interact. energy: -0.615 local terms energy: -67.170578 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -131.320224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.320224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.648211 (E_RNA) where: Base-Base interactions energy: -83.360 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.257 local terms energy: -51.269806 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -141.293498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.293498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.852679 (E_RNA) where: Base-Base interactions energy: -101.601 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.068 local terms energy: -45.090144 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -238.229934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.229934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.337537 (E_RNA) where: Base-Base interactions energy: -159.586 where: short stacking energy: -69.939 Base-Backbone interact. energy: -0.024 local terms energy: -82.332563 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -213.321864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.321864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.703276 (E_RNA) where: Base-Base interactions energy: -135.518 where: short stacking energy: -51.012 Base-Backbone interact. energy: -0.307 local terms energy: -80.526480 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -209.218479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.218479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.454495 (E_RNA) where: Base-Base interactions energy: -135.739 where: short stacking energy: -51.854 Base-Backbone interact. energy: -1.222 local terms energy: -72.493297 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -202.712784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.712784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.387456 (E_RNA) where: Base-Base interactions energy: -134.647 where: short stacking energy: -62.248 Base-Backbone interact. energy: -0.526 local terms energy: -69.213737 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -201.211062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.211062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.432849 (E_RNA) where: Base-Base interactions energy: -128.554 where: short stacking energy: -57.076 Base-Backbone interact. energy: -0.248 local terms energy: -73.765858 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -173.746592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.746592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.435326 (E_RNA) where: Base-Base interactions energy: -108.260 where: short stacking energy: -39.930 Base-Backbone interact. energy: -0.953 local terms energy: -65.630198 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -139.505730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.505730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.950320 (E_RNA) where: Base-Base interactions energy: -89.064 where: short stacking energy: -28.859 Base-Backbone interact. energy: -0.521 local terms energy: -55.006807 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -133.772332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.772332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.956700 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -34.374 Base-Backbone interact. energy: 0.697 local terms energy: -47.898590 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -228.678927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.678927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.941117 (E_RNA) where: Base-Base interactions energy: -150.504 where: short stacking energy: -66.269 Base-Backbone interact. energy: -0.035 local terms energy: -83.728507 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -214.921455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.921455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.636940 (E_RNA) where: Base-Base interactions energy: -144.062 where: short stacking energy: -59.532 Base-Backbone interact. energy: -0.313 local terms energy: -72.261709 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -205.899310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.899310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.937822 (E_RNA) where: Base-Base interactions energy: -141.227 where: short stacking energy: -53.829 Base-Backbone interact. energy: 0.276 local terms energy: -64.986147 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -211.217402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.217402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.264932 (E_RNA) where: Base-Base interactions energy: -142.915 where: short stacking energy: -55.933 Base-Backbone interact. energy: -0.239 local terms energy: -68.110615 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -15.142 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: 5 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -199.494055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.494055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.409210 (E_RNA) where: Base-Base interactions energy: -131.329 where: short stacking energy: -55.898 Base-Backbone interact. energy: -0.220 local terms energy: -71.416749 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -3.013 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -190.081486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.081486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.732175 (E_RNA) where: Base-Base interactions energy: -125.481 where: short stacking energy: -52.546 Base-Backbone interact. energy: -0.797 local terms energy: -65.041573 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -136.274863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.274863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.495795 (E_RNA) where: Base-Base interactions energy: -85.525 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.412 local terms energy: -55.972387 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -131.466857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.466857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.277768 (E_RNA) where: Base-Base interactions energy: -79.667 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.244 local terms energy: -57.367458 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -11.141 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -240.047850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.047850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.122768 (E_RNA) where: Base-Base interactions energy: -168.931 where: short stacking energy: -76.791 Base-Backbone interact. energy: -0.002 local terms energy: -76.369952 where: bonds (distance) C4'-P energy: -6.128 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -209.781716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.781716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.246245 (E_RNA) where: Base-Base interactions energy: -139.912 where: short stacking energy: -54.147 Base-Backbone interact. energy: -0.343 local terms energy: -70.990918 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -16.755 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: 7 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -209.465658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.465658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.683786 (E_RNA) where: Base-Base interactions energy: -144.018 where: short stacking energy: -57.600 Base-Backbone interact. energy: 1.279 local terms energy: -66.944275 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -11.490 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: 2 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -212.640728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.640728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.921621 (E_RNA) where: Base-Base interactions energy: -145.313 where: short stacking energy: -58.796 Base-Backbone interact. energy: -0.077 local terms energy: -67.531572 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -15.073 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: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -182.390907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.390907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.288126 (E_RNA) where: Base-Base interactions energy: -120.823 where: short stacking energy: -46.818 Base-Backbone interact. energy: -0.196 local terms energy: -64.208787 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -183.336662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.336662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.279241 (E_RNA) where: Base-Base interactions energy: -120.749 where: short stacking energy: -46.037 Base-Backbone interact. energy: -0.983 local terms energy: -63.907787 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.943 (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: 1 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -137.812438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.812438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.162154 (E_RNA) where: Base-Base interactions energy: -100.649 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.201 local terms energy: -53.017614 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -7.654 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 11.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -141.660824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.660824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.113493 (E_RNA) where: Base-Base interactions energy: -100.193 where: short stacking energy: -46.824 Base-Backbone interact. energy: -1.004 local terms energy: -46.057528 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -9.530 flat angles C4'-P-C4' energy: -5.638 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -242.684231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.684231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.747060 (E_RNA) where: Base-Base interactions energy: -161.065 where: short stacking energy: -68.180 Base-Backbone interact. energy: -0.001 local terms energy: -85.978850 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -22.661 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -211.151557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.151557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.407055 (E_RNA) where: Base-Base interactions energy: -134.920 where: short stacking energy: -54.519 Base-Backbone interact. energy: -0.514 local terms energy: -77.137067 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -201.089225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.089225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.437817 (E_RNA) where: Base-Base interactions energy: -137.222 where: short stacking energy: -48.912 Base-Backbone interact. energy: 1.117 local terms energy: -65.332504 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -211.508107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.508107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.923007 (E_RNA) where: Base-Base interactions energy: -142.443 where: short stacking energy: -53.313 Base-Backbone interact. energy: -0.931 local terms energy: -68.549516 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -12.263 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: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -186.708651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.708651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.856595 (E_RNA) where: Base-Base interactions energy: -127.594 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.681 local terms energy: -58.581194 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -181.401207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.401207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.548468 (E_RNA) where: Base-Base interactions energy: -124.012 where: short stacking energy: -45.071 Base-Backbone interact. energy: -0.570 local terms energy: -57.424974 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -9.711 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -130.972500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.972500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.405638 (E_RNA) where: Base-Base interactions energy: -78.557 where: short stacking energy: -34.456 Base-Backbone interact. energy: -0.144 local terms energy: -55.798777 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -8.827 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 3.433 (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: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -137.635126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.635126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.106197 (E_RNA) where: Base-Base interactions energy: -99.907 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.035 local terms energy: -50.890618 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -244.406567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.406567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.596193 (E_RNA) where: Base-Base interactions energy: -160.087 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.010 local terms energy: -88.143834 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -202.494077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.494077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.640602 (E_RNA) where: Base-Base interactions energy: -131.540 where: short stacking energy: -52.762 Base-Backbone interact. energy: -0.476 local terms energy: -71.623855 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -205.466148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.466148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.651403 (E_RNA) where: Base-Base interactions energy: -143.108 where: short stacking energy: -57.071 Base-Backbone interact. energy: -0.355 local terms energy: -62.188210 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -191.378315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.378315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.607021 (E_RNA) where: Base-Base interactions energy: -129.496 where: short stacking energy: -46.144 Base-Backbone interact. energy: -0.592 local terms energy: -62.078824 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -179.574910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.574910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.645408 (E_RNA) where: Base-Base interactions energy: -105.708 where: short stacking energy: -43.131 Base-Backbone interact. energy: -1.184 local terms energy: -75.110980 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -183.107937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.107937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.560040 (E_RNA) where: Base-Base interactions energy: -127.340 where: short stacking energy: -48.571 Base-Backbone interact. energy: -0.623 local terms energy: -56.300951 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -8.210 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -132.475250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.475250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.936104 (E_RNA) where: Base-Base interactions energy: -79.152 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.331 local terms energy: -58.826601 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -134.551200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.551200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.729284 (E_RNA) where: Base-Base interactions energy: -94.981 where: short stacking energy: -34.237 Base-Backbone interact. energy: -0.350 local terms energy: -43.686972 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -9.692 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -247.695140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.695140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.734219 (E_RNA) where: Base-Base interactions energy: -167.843 where: short stacking energy: -77.050 Base-Backbone interact. energy: -0.002 local terms energy: -84.892715 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -212.025423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.025423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.357317 (E_RNA) where: Base-Base interactions energy: -138.162 where: short stacking energy: -58.138 Base-Backbone interact. energy: 0.409 local terms energy: -74.603933 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -194.393468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.393468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.856891 (E_RNA) where: Base-Base interactions energy: -122.934 where: short stacking energy: -48.139 Base-Backbone interact. energy: 1.158 local terms energy: -73.633410 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -11.386 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -218.994951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.994951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.317156 (E_RNA) where: Base-Base interactions energy: -146.782 where: short stacking energy: -61.412 Base-Backbone interact. energy: -0.531 local terms energy: -73.003870 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -195.466206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.466206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.673243 (E_RNA) where: Base-Base interactions energy: -133.756 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.608 local terms energy: -62.229209 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -171.431009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.431009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.593605 (E_RNA) where: Base-Base interactions energy: -112.402 where: short stacking energy: -42.241 Base-Backbone interact. energy: -0.752 local terms energy: -61.994896 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -121.702028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.702028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.861279 (E_RNA) where: Base-Base interactions energy: -61.240 where: short stacking energy: -25.711 Base-Backbone interact. energy: -0.419 local terms energy: -66.689620 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -120.407017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.407017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.255771 (E_RNA) where: Base-Base interactions energy: -86.449 where: short stacking energy: -30.995 Base-Backbone interact. energy: -0.165 local terms energy: -44.653897 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -0.772 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -251.551230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.551230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.576743 (E_RNA) where: Base-Base interactions energy: -167.016 where: short stacking energy: -73.238 Base-Backbone interact. energy: -0.001 local terms energy: -86.994225 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -211.681388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.681388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.387720 (E_RNA) where: Base-Base interactions energy: -141.845 where: short stacking energy: -61.693 Base-Backbone interact. energy: 0.142 local terms energy: -70.685451 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -214.241648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.241648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.388754 (E_RNA) where: Base-Base interactions energy: -144.619 where: short stacking energy: -57.921 Base-Backbone interact. energy: 0.268 local terms energy: -73.219351 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -15.013 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -222.413007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.413007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.482438 (E_RNA) where: Base-Base interactions energy: -146.947 where: short stacking energy: -61.518 Base-Backbone interact. energy: -0.555 local terms energy: -74.980899 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -15.771 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -183.903466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.903466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.059552 (E_RNA) where: Base-Base interactions energy: -126.524 where: short stacking energy: -46.848 Base-Backbone interact. energy: 0.108 local terms energy: -58.111373 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -179.577172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.577172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.140280 (E_RNA) where: Base-Base interactions energy: -115.445 where: short stacking energy: -48.452 Base-Backbone interact. energy: -0.760 local terms energy: -63.935380 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -105.385213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.385213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.563174 (E_RNA) where: Base-Base interactions energy: -69.897 where: short stacking energy: -19.790 Base-Backbone interact. energy: 2.593 local terms energy: -45.145852 where: bonds (distance) C4'-P energy: -5.799 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -87.153872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.153872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.319195 (E_RNA) where: Base-Base interactions energy: -57.185 where: short stacking energy: -20.848 Base-Backbone interact. energy: -1.456 local terms energy: -39.580218 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: 0.643 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -255.628736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.628736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.720273 (E_RNA) where: Base-Base interactions energy: -166.829 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.005 local terms energy: -90.888695 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -223.502241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.502241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.816383 (E_RNA) where: Base-Base interactions energy: -139.614 where: short stacking energy: -60.401 Base-Backbone interact. energy: 1.861 local terms energy: -87.055493 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -222.217055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.217055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.382327 (E_RNA) where: Base-Base interactions energy: -146.768 where: short stacking energy: -59.854 Base-Backbone interact. energy: -0.710 local terms energy: -74.904759 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -221.092125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.092125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.570456 (E_RNA) where: Base-Base interactions energy: -146.275 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.458 local terms energy: -74.837226 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -17.605 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: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -177.387375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.387375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.482959 (E_RNA) where: Base-Base interactions energy: -121.778 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.393 local terms energy: -57.311799 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -193.613245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.613245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.161841 (E_RNA) where: Base-Base interactions energy: -124.942 where: short stacking energy: -48.096 Base-Backbone interact. energy: -0.371 local terms energy: -68.849094 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -91.211229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.211229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.281840 (E_RNA) where: Base-Base interactions energy: -48.716 where: short stacking energy: -9.674 Base-Backbone interact. energy: -0.906 local terms energy: -50.237075 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: 3.717 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -115.218171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.218171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.281861 (E_RNA) where: Base-Base interactions energy: -61.225 where: short stacking energy: -21.530 Base-Backbone interact. energy: 1.058 local terms energy: -59.146286 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -253.515536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.515536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.736451 (E_RNA) where: Base-Base interactions energy: -169.648 where: short stacking energy: -81.795 Base-Backbone interact. energy: -0.001 local terms energy: -84.878787 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -24.603 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -218.419164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.419164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.405065 (E_RNA) where: Base-Base interactions energy: -139.678 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.251 local terms energy: -81.011996 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -208.131836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.131836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.190482 (E_RNA) where: Base-Base interactions energy: -135.922 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.397 local terms energy: -74.200463 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -219.552945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.552945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.616509 (E_RNA) where: Base-Base interactions energy: -152.981 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.002 local terms energy: -66.633625 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -185.058593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.058593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.752294 (E_RNA) where: Base-Base interactions energy: -121.953 where: short stacking energy: -50.098 Base-Backbone interact. energy: 3.009 local terms energy: -66.808030 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -196.255232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.255232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.623281 (E_RNA) where: Base-Base interactions energy: -129.198 where: short stacking energy: -51.500 Base-Backbone interact. energy: -0.534 local terms energy: -68.492784 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -114.508087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.508087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.595461 (E_RNA) where: Base-Base interactions energy: -77.153 where: short stacking energy: -18.859 Base-Backbone interact. energy: 1.409 local terms energy: -48.961882 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -122.250131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.250131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.837596 (E_RNA) where: Base-Base interactions energy: -88.565 where: short stacking energy: -30.008 Base-Backbone interact. energy: -0.440 local terms energy: -43.217627 where: bonds (distance) C4'-P energy: -6.928 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -10.524 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -252.681216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.681216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.984639 (E_RNA) where: Base-Base interactions energy: -170.730 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.000 local terms energy: -83.044780 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -222.779670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.779670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.914333 (E_RNA) where: Base-Base interactions energy: -149.783 where: short stacking energy: -69.041 Base-Backbone interact. energy: -0.136 local terms energy: -73.290153 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -10.535 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -18.173 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -208.804788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.804788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.870956 (E_RNA) where: Base-Base interactions energy: -140.337 where: short stacking energy: -51.232 Base-Backbone interact. energy: -0.157 local terms energy: -68.376499 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -13.070 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -191.040389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.040389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.197395 (E_RNA) where: Base-Base interactions energy: -126.185 where: short stacking energy: -46.498 Base-Backbone interact. energy: -0.499 local terms energy: -67.490355 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -9.533 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -193.813642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.813642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.579848 (E_RNA) where: Base-Base interactions energy: -127.998 where: short stacking energy: -44.357 Base-Backbone interact. energy: 1.341 local terms energy: -67.922872 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -176.166322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.166322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.063010 (E_RNA) where: Base-Base interactions energy: -113.836 where: short stacking energy: -42.868 Base-Backbone interact. energy: 0.997 local terms energy: -65.223866 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -126.979187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.979187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.300435 (E_RNA) where: Base-Base interactions energy: -82.275 where: short stacking energy: -31.398 Base-Backbone interact. energy: -0.162 local terms energy: -49.046714 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -107.367487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.367487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.367421 (E_RNA) where: Base-Base interactions energy: -71.658 where: short stacking energy: -27.482 Base-Backbone interact. energy: 1.961 local terms energy: -49.654049 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -10.382 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 11.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -255.070243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.070243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.845903 (E_RNA) where: Base-Base interactions energy: -167.422 where: short stacking energy: -74.514 Base-Backbone interact. energy: -0.000 local terms energy: -88.527475 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.776 (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: 3 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -229.782747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.782747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.077669 (E_RNA) where: Base-Base interactions energy: -154.634 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.243 local terms energy: -75.200758 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -17.579 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -219.771466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.771466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.718133 (E_RNA) where: Base-Base interactions energy: -143.910 where: short stacking energy: -53.449 Base-Backbone interact. energy: -0.100 local terms energy: -76.708697 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -14.082 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -198.321431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.321431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.631927 (E_RNA) where: Base-Base interactions energy: -138.035 where: short stacking energy: -49.935 Base-Backbone interact. energy: 1.584 local terms energy: -63.180385 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -8.766 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -188.215644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.215644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.488193 (E_RNA) where: Base-Base interactions energy: -127.581 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.134 local terms energy: -60.967515 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -9.715 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -12.919 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -177.961727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.961727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.559882 (E_RNA) where: Base-Base interactions energy: -112.014 where: short stacking energy: -42.837 Base-Backbone interact. energy: -0.565 local terms energy: -66.981496 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 1.598 (S_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: 455 Temperature: 1.285714 Total energy: -113.697518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.697518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.569487 (E_RNA) where: Base-Base interactions energy: -78.507 where: short stacking energy: -35.712 Base-Backbone interact. energy: -0.257 local terms energy: -42.805522 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -99.486598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.486598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.777307 (E_RNA) where: Base-Base interactions energy: -68.898 where: short stacking energy: -21.923 Base-Backbone interact. energy: 0.423 local terms energy: -40.302322 where: bonds (distance) C4'-P energy: -7.004 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -3.426 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -254.144440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.144440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.582080 (E_RNA) where: Base-Base interactions energy: -165.395 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.001 local terms energy: -89.804555 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -215.476884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.476884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.899519 (E_RNA) where: Base-Base interactions energy: -136.045 where: short stacking energy: -59.831 Base-Backbone interact. energy: -0.690 local terms energy: -79.448531 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -209.239219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.239219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.168410 (E_RNA) where: Base-Base interactions energy: -144.455 where: short stacking energy: -52.833 Base-Backbone interact. energy: -0.712 local terms energy: -65.000973 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -213.112533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.112533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.442520 (E_RNA) where: Base-Base interactions energy: -145.708 where: short stacking energy: -59.651 Base-Backbone interact. energy: -0.435 local terms energy: -67.299064 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -14.418 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: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -168.786158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.786158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.876935 (E_RNA) where: Base-Base interactions energy: -114.284 where: short stacking energy: -41.600 Base-Backbone interact. energy: -0.063 local terms energy: -56.529662 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -1.981 tors. eta vs tors. theta energy: -9.647 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: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -196.743858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.743858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.777587 (E_RNA) where: Base-Base interactions energy: -126.937 where: short stacking energy: -50.176 Base-Backbone interact. energy: -0.285 local terms energy: -70.252019 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -113.915292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.915292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.748629 (E_RNA) where: Base-Base interactions energy: -68.841 where: short stacking energy: -29.774 Base-Backbone interact. energy: -0.060 local terms energy: -55.848069 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 10.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -80.067091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.067091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.079866 (E_RNA) where: Base-Base interactions energy: -39.009 where: short stacking energy: -12.444 Base-Backbone interact. energy: -1.122 local terms energy: -53.948265 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -0.356 Dist. restrs. and SS energy: 14.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -255.205052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.205052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.294947 (E_RNA) where: Base-Base interactions energy: -173.066 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.006 local terms energy: -82.326837 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.090 (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: 3 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -216.028661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.028661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.437740 (E_RNA) where: Base-Base interactions energy: -144.379 where: short stacking energy: -58.989 Base-Backbone interact. energy: 0.039 local terms energy: -72.315845 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -205.330658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.652159 (E_RNA) where: Base-Base interactions energy: -133.913 where: short stacking energy: -51.712 Base-Backbone interact. energy: -0.586 local terms energy: -71.153461 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -215.931940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.931940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.379037 (E_RNA) where: Base-Base interactions energy: -149.469 where: short stacking energy: -63.645 Base-Backbone interact. energy: -0.343 local terms energy: -66.566421 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -154.384545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.384545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.667384 (E_RNA) where: Base-Base interactions energy: -102.569 where: short stacking energy: -40.327 Base-Backbone interact. energy: -0.449 local terms energy: -56.648794 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 5.283 (S_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: 457 Temperature: 1.221429 Total energy: -188.248323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.248323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.532949 (E_RNA) where: Base-Base interactions energy: -122.940 where: short stacking energy: -46.824 Base-Backbone interact. energy: -0.386 local terms energy: -66.734380 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -130.050754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.050754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.440055 (E_RNA) where: Base-Base interactions energy: -88.241 where: short stacking energy: -46.491 Base-Backbone interact. energy: -0.242 local terms energy: -58.956991 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 17.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -100.588765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.588765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.135335 (E_RNA) where: Base-Base interactions energy: -65.587 where: short stacking energy: -18.840 Base-Backbone interact. energy: -0.130 local terms energy: -43.418897 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -225.138530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.138530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.156265 (E_RNA) where: Base-Base interactions energy: -146.557 where: short stacking energy: -62.414 Base-Backbone interact. energy: -0.773 local terms energy: -77.894531 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -14.539 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -245.554043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.554043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.920272 (E_RNA) where: Base-Base interactions energy: -154.849 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.005 local terms energy: -91.446617 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -214.959465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.959465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.438614 (E_RNA) where: Base-Base interactions energy: -148.757 where: short stacking energy: -62.958 Base-Backbone interact. energy: -0.823 local terms energy: -65.858506 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -11.845 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: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -204.733352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.733352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.294558 (E_RNA) where: Base-Base interactions energy: -132.000 where: short stacking energy: -47.687 Base-Backbone interact. energy: -0.609 local terms energy: -73.685348 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 1.561 (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: 8 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -181.684798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.684798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.362151 (E_RNA) where: Base-Base interactions energy: -120.794 where: short stacking energy: -43.838 Base-Backbone interact. energy: -0.519 local terms energy: -61.049201 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -158.922509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.922509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.239080 (E_RNA) where: Base-Base interactions energy: -103.788 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.027 local terms energy: -60.424486 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -7.557 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -132.809744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.809744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.160430 (E_RNA) where: Base-Base interactions energy: -90.449 where: short stacking energy: -24.218 Base-Backbone interact. energy: -0.029 local terms energy: -50.682546 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 8.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -133.261966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.261966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.728867 (E_RNA) where: Base-Base interactions energy: -88.954 where: short stacking energy: -37.276 Base-Backbone interact. energy: -0.012 local terms energy: -51.223377 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -223.595915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.595915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.679304 (E_RNA) where: Base-Base interactions energy: -150.799 where: short stacking energy: -66.487 Base-Backbone interact. energy: 1.186 local terms energy: -75.815365 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -221.436573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.436573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.120418 (E_RNA) where: Base-Base interactions energy: -147.422 where: short stacking energy: -57.626 Base-Backbone interact. energy: -0.462 local terms energy: -74.236346 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -240.991356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.991356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.304300 (E_RNA) where: Base-Base interactions energy: -153.837 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.024 local terms energy: -88.394872 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -197.746439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.746439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.928065 (E_RNA) where: Base-Base interactions energy: -129.067 where: short stacking energy: -50.450 Base-Backbone interact. energy: -0.312 local terms energy: -68.549060 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -190.833991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.833991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.445550 (E_RNA) where: Base-Base interactions energy: -115.457 where: short stacking energy: -47.328 Base-Backbone interact. energy: -0.452 local terms energy: -76.536725 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 1.612 (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: 7 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -170.855127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.855127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.274365 (E_RNA) where: Base-Base interactions energy: -102.708 where: short stacking energy: -38.541 Base-Backbone interact. energy: 0.917 local terms energy: -72.482552 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -132.816117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.816117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.126104 (E_RNA) where: Base-Base interactions energy: -91.132 where: short stacking energy: -37.089 Base-Backbone interact. energy: 1.225 local terms energy: -51.403462 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -9.943 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -113.979154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.979154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.208819 (E_RNA) where: Base-Base interactions energy: -76.518 where: short stacking energy: -32.021 Base-Backbone interact. energy: -0.069 local terms energy: -45.755449 where: bonds (distance) C4'-P energy: -7.985 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -235.417437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.417437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.560413 (E_RNA) where: Base-Base interactions energy: -147.467 where: short stacking energy: -62.834 Base-Backbone interact. energy: -0.439 local terms energy: -87.654924 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -224.416374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.416374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720966 (E_RNA) where: Base-Base interactions energy: -148.949 where: short stacking energy: -66.007 Base-Backbone interact. energy: 3.187 local terms energy: -79.267597 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.305 (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: 460 Temperature: 1.028571 Total energy: -236.366632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.366632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.450803 (E_RNA) where: Base-Base interactions energy: -159.503 where: short stacking energy: -72.394 Base-Backbone interact. energy: -0.001 local terms energy: -79.095450 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -185.924040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.924040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.424876 (E_RNA) where: Base-Base interactions energy: -118.759 where: short stacking energy: -45.409 Base-Backbone interact. energy: 2.847 local terms energy: -70.919663 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -162.591536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.591536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.600124 (E_RNA) where: Base-Base interactions energy: -98.627 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.415 local terms energy: -67.558758 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -176.145688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.145688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.476881 (E_RNA) where: Base-Base interactions energy: -112.929 where: short stacking energy: -34.788 Base-Backbone interact. energy: -0.093 local terms energy: -64.454964 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -9.756 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: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -134.316220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.316220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.626206 (E_RNA) where: Base-Base interactions energy: -90.987 where: short stacking energy: -36.944 Base-Backbone interact. energy: 1.257 local terms energy: -53.080585 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -10.257 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 8.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -94.025191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.025191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.837816 (E_RNA) where: Base-Base interactions energy: -47.230 where: short stacking energy: -14.787 Base-Backbone interact. energy: -0.363 local terms energy: -54.244360 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 7.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -235.020985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.020985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.134917 (E_RNA) where: Base-Base interactions energy: -153.473 where: short stacking energy: -64.671 Base-Backbone interact. energy: -0.266 local terms energy: -81.395587 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -16.672 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: 6 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -241.760145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.760145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.346114 (E_RNA) where: Base-Base interactions energy: -160.465 where: short stacking energy: -75.821 Base-Backbone interact. energy: -0.011 local terms energy: -86.121703 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -24.672 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -225.601216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.601216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.659315 (E_RNA) where: Base-Base interactions energy: -146.080 where: short stacking energy: -65.093 Base-Backbone interact. energy: 0.110 local terms energy: -81.536116 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -177.374402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.374402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.146932 (E_RNA) where: Base-Base interactions energy: -117.789 where: short stacking energy: -57.361 Base-Backbone interact. energy: -0.093 local terms energy: -62.631313 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -7.110 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -164.083482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.083482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.835091 (E_RNA) where: Base-Base interactions energy: -102.372 where: short stacking energy: -40.795 Base-Backbone interact. energy: -0.978 local terms energy: -64.484782 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -10.589 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -143.019506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.019506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.295664 (E_RNA) where: Base-Base interactions energy: -90.560 where: short stacking energy: -35.094 Base-Backbone interact. energy: -0.773 local terms energy: -59.963098 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -9.495 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -170.128903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.128903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.330452 (E_RNA) where: Base-Base interactions energy: -111.293 where: short stacking energy: -43.710 Base-Backbone interact. energy: -0.220 local terms energy: -60.550530 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -6.571 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -89.041486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.041486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.776242 (E_RNA) where: Base-Base interactions energy: -58.192 where: short stacking energy: -18.776 Base-Backbone interact. energy: -0.483 local terms energy: -40.101534 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: 4.334 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -241.209116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.209116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.770279 (E_RNA) where: Base-Base interactions energy: -153.782 where: short stacking energy: -68.046 Base-Backbone interact. energy: -0.232 local terms energy: -87.756574 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -239.065802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.065802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.285121 (E_RNA) where: Base-Base interactions energy: -156.960 where: short stacking energy: -72.309 Base-Backbone interact. energy: -0.002 local terms energy: -84.353843 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -218.394427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.394427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.499123 (E_RNA) where: Base-Base interactions energy: -146.523 where: short stacking energy: -64.780 Base-Backbone interact. energy: 0.210 local terms energy: -74.905072 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -196.339184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.339184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.170708 (E_RNA) where: Base-Base interactions energy: -139.118 where: short stacking energy: -57.956 Base-Backbone interact. energy: -0.062 local terms energy: -59.490111 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -108.877307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.877307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.421206 (E_RNA) where: Base-Base interactions energy: -63.302 where: short stacking energy: -13.085 Base-Backbone interact. energy: -1.024 local terms energy: -61.094834 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 16.544 (S_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: 462 Temperature: 1.221429 Total energy: -160.878553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.878553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.805907 (E_RNA) where: Base-Base interactions energy: -103.447 where: short stacking energy: -41.895 Base-Backbone interact. energy: 0.085 local terms energy: -61.443672 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -168.641647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.641647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.913514 (E_RNA) where: Base-Base interactions energy: -117.324 where: short stacking energy: -49.463 Base-Backbone interact. energy: -0.194 local terms energy: -51.394804 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -5.977 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -7.566 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -130.253741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.253741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.813841 (E_RNA) where: Base-Base interactions energy: -84.095 where: short stacking energy: -32.582 Base-Backbone interact. energy: -0.295 local terms energy: -48.423353 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -2.256 tors. eta vs tors. theta energy: -7.870 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -240.413936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.413936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.503731 (E_RNA) where: Base-Base interactions energy: -150.956 where: short stacking energy: -66.191 Base-Backbone interact. energy: -0.322 local terms energy: -89.225970 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -238.546845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.546845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.711959 (E_RNA) where: Base-Base interactions energy: -160.729 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.116 local terms energy: -78.280150 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -212.514551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.514551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.358771 (E_RNA) where: Base-Base interactions energy: -142.303 where: short stacking energy: -63.677 Base-Backbone interact. energy: -1.068 local terms energy: -70.324609 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -197.418575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.418575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.638349 (E_RNA) where: Base-Base interactions energy: -133.246 where: short stacking energy: -52.306 Base-Backbone interact. energy: -0.416 local terms energy: -64.134740 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -12.506 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -135.229412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.229412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.404796 (E_RNA) where: Base-Base interactions energy: -90.188 where: short stacking energy: -32.065 Base-Backbone interact. energy: -0.193 local terms energy: -57.028357 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -181.287586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.287586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.409791 (E_RNA) where: Base-Base interactions energy: -117.647 where: short stacking energy: -47.552 Base-Backbone interact. energy: -0.078 local terms energy: -64.899313 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -153.010029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.010029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.527477 (E_RNA) where: Base-Base interactions energy: -104.250 where: short stacking energy: -42.328 Base-Backbone interact. energy: 1.922 local terms energy: -55.199554 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 4.517 (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: 463 Temperature: 1.350000 Total energy: -99.886056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.886056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.345216 (E_RNA) where: Base-Base interactions energy: -64.221 where: short stacking energy: -23.370 Base-Backbone interact. energy: 0.526 local terms energy: -43.649874 where: bonds (distance) C4'-P energy: -9.338 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -236.584402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.584402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.659357 (E_RNA) where: Base-Base interactions energy: -157.952 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.007 local terms energy: -79.992447 where: bonds (distance) C4'-P energy: -8.643 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -234.736791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.736791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.147137 (E_RNA) where: Base-Base interactions energy: -153.396 where: short stacking energy: -65.819 Base-Backbone interact. energy: 0.095 local terms energy: -82.846366 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -204.263079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.263079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.937144 (E_RNA) where: Base-Base interactions energy: -135.516 where: short stacking energy: -60.849 Base-Backbone interact. energy: -0.558 local terms energy: -70.513968 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -13.598 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -195.762148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.762148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.083239 (E_RNA) where: Base-Base interactions energy: -135.007 where: short stacking energy: -53.108 Base-Backbone interact. energy: -0.448 local terms energy: -60.896163 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -175.455598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.455598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.163702 (E_RNA) where: Base-Base interactions energy: -116.615 where: short stacking energy: -51.234 Base-Backbone interact. energy: -0.100 local terms energy: -60.448353 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -10.232 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -144.623574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.623574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.051665 (E_RNA) where: Base-Base interactions energy: -95.934 where: short stacking energy: -36.790 Base-Backbone interact. energy: -0.827 local terms energy: -57.290945 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 9.428 (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: 7 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -160.052470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.052470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.709089 (E_RNA) where: Base-Base interactions energy: -109.183 where: short stacking energy: -38.126 Base-Backbone interact. energy: -0.659 local terms energy: -50.866923 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -11.610 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -5.121 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -106.796691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.796691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.474226 (E_RNA) where: Base-Base interactions energy: -69.994 where: short stacking energy: -25.083 Base-Backbone interact. energy: -0.305 local terms energy: -41.621807 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: 1.199 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -237.459991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.459991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.482493 (E_RNA) where: Base-Base interactions energy: -156.945 where: short stacking energy: -74.367 Base-Backbone interact. energy: -0.200 local terms energy: -84.110336 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.772 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -237.823137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.823137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.188341 (E_RNA) where: Base-Base interactions energy: -154.440 where: short stacking energy: -69.182 Base-Backbone interact. energy: -0.127 local terms energy: -83.620651 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -210.900701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.900701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.205176 (E_RNA) where: Base-Base interactions energy: -137.356 where: short stacking energy: -59.218 Base-Backbone interact. energy: 3.006 local terms energy: -77.742733 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -196.926755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.926755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.212747 (E_RNA) where: Base-Base interactions energy: -133.405 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.209 local terms energy: -68.011575 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -185.158971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.158971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.513953 (E_RNA) where: Base-Base interactions energy: -119.233 where: short stacking energy: -39.049 Base-Backbone interact. energy: -0.133 local terms energy: -66.147975 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -157.149716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.149716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.655393 (E_RNA) where: Base-Base interactions energy: -105.721 where: short stacking energy: -47.527 Base-Backbone interact. energy: -0.332 local terms energy: -60.603094 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: 0.472 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -145.586511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.586511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.839395 (E_RNA) where: Base-Base interactions energy: -90.005 where: short stacking energy: -25.566 Base-Backbone interact. energy: -0.777 local terms energy: -59.057036 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -4.267 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -91.093995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.093995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.876787 (E_RNA) where: Base-Base interactions energy: -54.014 where: short stacking energy: -25.314 Base-Backbone interact. energy: 0.614 local terms energy: -45.476314 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -5.513 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -241.552291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.552291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.689021 (E_RNA) where: Base-Base interactions energy: -155.095 where: short stacking energy: -67.889 Base-Backbone interact. energy: -0.310 local terms energy: -86.284225 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -20.092 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: 466 Temperature: 0.964286 Total energy: -222.392742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.392742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.968217 (E_RNA) where: Base-Base interactions energy: -142.424 where: short stacking energy: -57.548 Base-Backbone interact. energy: -0.189 local terms energy: -81.473196 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -212.754846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.754846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.928257 (E_RNA) where: Base-Base interactions energy: -141.409 where: short stacking energy: -61.478 Base-Backbone interact. energy: -1.745 local terms energy: -69.774409 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -14.095 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: 466 Temperature: 1.092857 Total energy: -205.386354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.386354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.657769 (E_RNA) where: Base-Base interactions energy: -137.873 where: short stacking energy: -56.661 Base-Backbone interact. energy: -0.398 local terms energy: -67.386247 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -16.034 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: 8 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -177.685797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.685797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.962183 (E_RNA) where: Base-Base interactions energy: -124.397 where: short stacking energy: -42.265 Base-Backbone interact. energy: -0.337 local terms energy: -53.487469 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -0.757 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -141.522382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.522382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.536989 (E_RNA) where: Base-Base interactions energy: -93.281 where: short stacking energy: -40.435 Base-Backbone interact. energy: -0.009 local terms energy: -55.274640 where: bonds (distance) C4'-P energy: -9.766 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -132.562436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.562436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.070420 (E_RNA) where: Base-Base interactions energy: -81.672 where: short stacking energy: -22.990 Base-Backbone interact. energy: -0.037 local terms energy: -57.446300 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -110.972744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.972744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.104484 (E_RNA) where: Base-Base interactions energy: -68.297 where: short stacking energy: -28.066 Base-Backbone interact. energy: 0.650 local terms energy: -48.457315 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 5.132 (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: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -236.619656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.619656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.976141 (E_RNA) where: Base-Base interactions energy: -163.062 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.215 local terms energy: -73.699299 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -240.634976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.634976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.377532 (E_RNA) where: Base-Base interactions energy: -151.365 where: short stacking energy: -67.285 Base-Backbone interact. energy: -0.062 local terms energy: -89.950563 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -21.839 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -211.301228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.301228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.667735 (E_RNA) where: Base-Base interactions energy: -138.713 where: short stacking energy: -53.502 Base-Backbone interact. energy: -1.372 local terms energy: -71.583644 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -214.574186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.574186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.574186 (E_RNA) where: Base-Base interactions energy: -146.932 where: short stacking energy: -55.189 Base-Backbone interact. energy: -0.403 local terms energy: -68.098666 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -184.801865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.801865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.913419 (E_RNA) where: Base-Base interactions energy: -122.035 where: short stacking energy: -43.366 Base-Backbone interact. energy: -0.152 local terms energy: -63.726419 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -10.852 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -160.474082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.474082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.400644 (E_RNA) where: Base-Base interactions energy: -107.813 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.024 local terms energy: -64.563548 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -11.657 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -108.884239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.884239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.069770 (E_RNA) where: Base-Base interactions energy: -75.439 where: short stacking energy: -26.606 Base-Backbone interact. energy: -0.417 local terms energy: -45.086379 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -6.913 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -130.722724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.722724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.765998 (E_RNA) where: Base-Base interactions energy: -87.542 where: short stacking energy: -36.701 Base-Backbone interact. energy: -1.077 local terms energy: -46.147172 where: bonds (distance) C4'-P energy: -6.654 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 4.043 (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: 468 Temperature: 0.900000 Total energy: -237.530698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.530698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.691964 (E_RNA) where: Base-Base interactions energy: -154.883 where: short stacking energy: -69.051 Base-Backbone interact. energy: -0.183 local terms energy: -83.513859 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -221.218480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.218480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.001944 (E_RNA) where: Base-Base interactions energy: -145.185 where: short stacking energy: -59.552 Base-Backbone interact. energy: -0.320 local terms energy: -76.496699 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -207.608031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.608031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.904420 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -57.344 Base-Backbone interact. energy: -0.525 local terms energy: -66.609661 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -14.423 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: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -216.208414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.208414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.493559 (E_RNA) where: Base-Base interactions energy: -142.077 where: short stacking energy: -59.070 Base-Backbone interact. energy: -0.782 local terms energy: -73.633888 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -15.287 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: 1 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -173.799550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.799550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.538458 (E_RNA) where: Base-Base interactions energy: -112.996 where: short stacking energy: -49.922 Base-Backbone interact. energy: -0.046 local terms energy: -67.495659 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 6.739 (S_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: -182.548073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.548073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.690855 (E_RNA) where: Base-Base interactions energy: -121.996 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.061 local terms energy: -62.831969 where: bonds (distance) C4'-P energy: -4.088 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 2.143 (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: 7 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -127.148557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.148557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.942249 (E_RNA) where: Base-Base interactions energy: -86.532 where: short stacking energy: -35.877 Base-Backbone interact. energy: 0.018 local terms energy: -46.427444 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -3.792 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -136.244783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.244783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.897995 (E_RNA) where: Base-Base interactions energy: -101.563 where: short stacking energy: -35.675 Base-Backbone interact. energy: 3.392 local terms energy: -44.014995 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: -2.458 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -244.627828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.627828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.041929 (E_RNA) where: Base-Base interactions energy: -157.488 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.035 local terms energy: -88.144309 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -223.367962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.367962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.108387 (E_RNA) where: Base-Base interactions energy: -142.286 where: short stacking energy: -61.333 Base-Backbone interact. energy: -0.304 local terms energy: -81.518526 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -17.736 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -203.546590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.546590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.963068 (E_RNA) where: Base-Base interactions energy: -135.854 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.266 local terms energy: -67.843166 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -10.298 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -12.324 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -210.073366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.073366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.321497 (E_RNA) where: Base-Base interactions energy: -138.876 where: short stacking energy: -51.865 Base-Backbone interact. energy: 0.754 local terms energy: -73.249103 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -163.342728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.342728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.002530 (E_RNA) where: Base-Base interactions energy: -105.948 where: short stacking energy: -41.538 Base-Backbone interact. energy: -0.041 local terms energy: -66.014082 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -12.355 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 8.660 (S_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: 469 Temperature: 1.221429 Total energy: -178.363904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.363904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.688986 (E_RNA) where: Base-Base interactions energy: -116.775 where: short stacking energy: -41.208 Base-Backbone interact. energy: -0.346 local terms energy: -62.655742 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -138.641549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.641549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.810137 (E_RNA) where: Base-Base interactions energy: -96.130 where: short stacking energy: -42.345 Base-Backbone interact. energy: -1.046 local terms energy: -54.634167 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 13.169 (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: 469 Temperature: 1.350000 Total energy: -132.940075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.940075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.382001 (E_RNA) where: Base-Base interactions energy: -87.267 where: short stacking energy: -35.147 Base-Backbone interact. energy: -0.361 local terms energy: -51.863914 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -235.722082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.722082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.737027 (E_RNA) where: Base-Base interactions energy: -154.652 where: short stacking energy: -64.592 Base-Backbone interact. energy: -0.046 local terms energy: -81.999970 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -228.932369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.932369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.257497 (E_RNA) where: Base-Base interactions energy: -147.321 where: short stacking energy: -60.703 Base-Backbone interact. energy: -0.301 local terms energy: -81.635497 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -204.275986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.275986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.965171 (E_RNA) where: Base-Base interactions energy: -135.011 where: short stacking energy: -55.201 Base-Backbone interact. energy: 1.940 local terms energy: -73.503582 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -191.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.241438 (E_RNA) where: Base-Base interactions energy: -127.645 where: short stacking energy: -48.391 Base-Backbone interact. energy: -0.259 local terms energy: -64.699908 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -11.884 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -193.886097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.886097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.199795 (E_RNA) where: Base-Base interactions energy: -130.760 where: short stacking energy: -49.811 Base-Backbone interact. energy: -0.638 local terms energy: -62.801380 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -168.044750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.044750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.866052 (E_RNA) where: Base-Base interactions energy: -115.239 where: short stacking energy: -36.543 Base-Backbone interact. energy: -0.001 local terms energy: -57.626350 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -11.859 flat angles P-C4'-P energy: -1.179 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 4.821 (S_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: 470 Temperature: 1.285714 Total energy: -157.865613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.865613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.646418 (E_RNA) where: Base-Base interactions energy: -104.068 where: short stacking energy: -41.764 Base-Backbone interact. energy: -0.865 local terms energy: -57.713697 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -124.815659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.815659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.505216 (E_RNA) where: Base-Base interactions energy: -84.506 where: short stacking energy: -28.540 Base-Backbone interact. energy: -1.269 local terms energy: -50.730180 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 11.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -246.144022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.144022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.174975 (E_RNA) where: Base-Base interactions energy: -160.874 where: short stacking energy: -75.327 Base-Backbone interact. energy: -0.046 local terms energy: -86.987495 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -229.181026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.181026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.583249 (E_RNA) where: Base-Base interactions energy: -152.713 where: short stacking energy: -65.136 Base-Backbone interact. energy: 1.742 local terms energy: -78.611851 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -206.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.370548 (E_RNA) where: Base-Base interactions energy: -138.936 where: short stacking energy: -54.312 Base-Backbone interact. energy: -0.557 local terms energy: -69.139110 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -200.280690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.280690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.298697 (E_RNA) where: Base-Base interactions energy: -127.693 where: short stacking energy: -48.564 Base-Backbone interact. energy: -0.618 local terms energy: -71.987601 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -196.172755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.172755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.581194 (E_RNA) where: Base-Base interactions energy: -132.191 where: short stacking energy: -50.563 Base-Backbone interact. energy: 1.119 local terms energy: -69.804298 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -170.445395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.445395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.043003 (E_RNA) where: Base-Base interactions energy: -119.896 where: short stacking energy: -50.974 Base-Backbone interact. energy: 0.727 local terms energy: -52.841430 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -14.275 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -8.491 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -125.681202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.681202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.103552 (E_RNA) where: Base-Base interactions energy: -91.328 where: short stacking energy: -31.784 Base-Backbone interact. energy: -0.101 local terms energy: -42.363488 where: bonds (distance) C4'-P energy: -3.531 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -130.986171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.986171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.291377 (E_RNA) where: Base-Base interactions energy: -84.967 where: short stacking energy: -39.802 Base-Backbone interact. energy: -0.864 local terms energy: -52.460212 where: bonds (distance) C4'-P energy: -6.998 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -245.758694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.758694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.848871 (E_RNA) where: Base-Base interactions energy: -164.651 where: short stacking energy: -71.474 Base-Backbone interact. energy: -0.072 local terms energy: -81.126100 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -229.520534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.520534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.680163 (E_RNA) where: Base-Base interactions energy: -143.278 where: short stacking energy: -58.473 Base-Backbone interact. energy: -0.116 local terms energy: -86.286240 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -19.540 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: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -195.702946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.702946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.805945 (E_RNA) where: Base-Base interactions energy: -125.723 where: short stacking energy: -46.518 Base-Backbone interact. energy: -1.056 local terms energy: -69.026830 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -206.198814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.198814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.728541 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -55.813 Base-Backbone interact. energy: 1.962 local terms energy: -75.652770 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -188.249062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.249062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.789073 (E_RNA) where: Base-Base interactions energy: -126.394 where: short stacking energy: -53.768 Base-Backbone interact. energy: -0.642 local terms energy: -62.068195 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -184.900104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.900104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.067707 (E_RNA) where: Base-Base interactions energy: -123.548 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.166 local terms energy: -61.354111 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -137.077556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.077556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.619884 (E_RNA) where: Base-Base interactions energy: -88.325 where: short stacking energy: -37.084 Base-Backbone interact. energy: -0.122 local terms energy: -61.019566 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -96.745352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.745352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.910988 (E_RNA) where: Base-Base interactions energy: -55.191 where: short stacking energy: -23.537 Base-Backbone interact. energy: -0.506 local terms energy: -55.213071 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -242.958962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.958962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.303472 (E_RNA) where: Base-Base interactions energy: -163.865 where: short stacking energy: -75.312 Base-Backbone interact. energy: -0.238 local terms energy: -79.200256 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -227.066609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.066609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.400411 (E_RNA) where: Base-Base interactions energy: -142.765 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.037 local terms energy: -85.021245 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -200.903387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.903387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.011778 (E_RNA) where: Base-Base interactions energy: -136.565 where: short stacking energy: -52.811 Base-Backbone interact. energy: -0.388 local terms energy: -64.058183 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -203.585415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.585415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.946513 (E_RNA) where: Base-Base interactions energy: -137.807 where: short stacking energy: -50.325 Base-Backbone interact. energy: -0.590 local terms energy: -65.549757 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -9.972 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -14.706 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: 3 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -192.727664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.727664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.443462 (E_RNA) where: Base-Base interactions energy: -123.763 where: short stacking energy: -43.487 Base-Backbone interact. energy: -0.652 local terms energy: -71.227830 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -184.641823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.641823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.389150 (E_RNA) where: Base-Base interactions energy: -119.722 where: short stacking energy: -48.093 Base-Backbone interact. energy: -0.558 local terms energy: -65.108636 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -11.964 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: 1 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -123.754561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.754561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.683886 (E_RNA) where: Base-Base interactions energy: -83.362 where: short stacking energy: -32.053 Base-Backbone interact. energy: 0.742 local terms energy: -51.063827 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -103.401764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.401764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.895934 (E_RNA) where: Base-Base interactions energy: -61.050 where: short stacking energy: -27.421 Base-Backbone interact. energy: -0.272 local terms energy: -50.574057 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -238.319754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.319754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.355568 (E_RNA) where: Base-Base interactions energy: -155.478 where: short stacking energy: -68.307 Base-Backbone interact. energy: -0.099 local terms energy: -83.370951 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -241.949000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.949000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.149921 (E_RNA) where: Base-Base interactions energy: -158.606 where: short stacking energy: -66.273 Base-Backbone interact. energy: -0.289 local terms energy: -83.254396 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -203.898344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.898344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.327045 (E_RNA) where: Base-Base interactions energy: -134.557 where: short stacking energy: -47.134 Base-Backbone interact. energy: -0.609 local terms energy: -70.378335 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -186.674263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.674263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.086718 (E_RNA) where: Base-Base interactions energy: -121.571 where: short stacking energy: -46.520 Base-Backbone interact. energy: 0.371 local terms energy: -65.886102 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -189.718235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.718235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.492016 (E_RNA) where: Base-Base interactions energy: -126.614 where: short stacking energy: -43.078 Base-Backbone interact. energy: 0.125 local terms energy: -64.002281 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -185.233424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.233424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.018295 (E_RNA) where: Base-Base interactions energy: -126.112 where: short stacking energy: -49.863 Base-Backbone interact. energy: 2.300 local terms energy: -65.038512 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -93.783514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.783514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.651949 (E_RNA) where: Base-Base interactions energy: -71.666 where: short stacking energy: -18.002 Base-Backbone interact. energy: -1.651 local terms energy: -30.531733 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -0.922 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -123.706796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.706796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.639139 (E_RNA) where: Base-Base interactions energy: -72.366 where: short stacking energy: -21.008 Base-Backbone interact. energy: -0.272 local terms energy: -60.970715 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -6.722 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -231.710869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.710869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.871688 (E_RNA) where: Base-Base interactions energy: -150.305 where: short stacking energy: -65.042 Base-Backbone interact. energy: -0.219 local terms energy: -81.347721 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -237.752844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.752844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.459330 (E_RNA) where: Base-Base interactions energy: -150.639 where: short stacking energy: -65.729 Base-Backbone interact. energy: -0.139 local terms energy: -87.681130 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -208.882171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.882171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.290478 (E_RNA) where: Base-Base interactions energy: -141.663 where: short stacking energy: -61.116 Base-Backbone interact. energy: -0.208 local terms energy: -69.159401 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -213.327117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.327117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.657015 (E_RNA) where: Base-Base interactions energy: -139.608 where: short stacking energy: -59.426 Base-Backbone interact. energy: -0.365 local terms energy: -73.684122 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -17.298 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: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -181.506660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.506660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.491962 (E_RNA) where: Base-Base interactions energy: -122.718 where: short stacking energy: -43.679 Base-Backbone interact. energy: -0.538 local terms energy: -59.235812 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -192.899405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.899405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.639454 (E_RNA) where: Base-Base interactions energy: -128.833 where: short stacking energy: -56.450 Base-Backbone interact. energy: 0.670 local terms energy: -66.915149 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -111.131454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.131454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.885737 (E_RNA) where: Base-Base interactions energy: -62.753 where: short stacking energy: -22.521 Base-Backbone interact. energy: 0.213 local terms energy: -57.346478 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -103.761385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.761385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.362557 (E_RNA) where: Base-Base interactions energy: -59.906 where: short stacking energy: -26.102 Base-Backbone interact. energy: 1.865 local terms energy: -58.321398 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -9.182 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 12.601 (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: 476 Temperature: 0.900000 Total energy: -242.486142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.486142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.742890 (E_RNA) where: Base-Base interactions energy: -160.980 where: short stacking energy: -67.345 Base-Backbone interact. energy: -0.092 local terms energy: -81.670458 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -19.226 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: 6 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -229.158797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.158797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.211150 (E_RNA) where: Base-Base interactions energy: -154.598 where: short stacking energy: -69.896 Base-Backbone interact. energy: -0.203 local terms energy: -76.633524 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -9.004 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -210.598943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.598943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.995081 (E_RNA) where: Base-Base interactions energy: -144.094 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.605 local terms energy: -66.296062 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -16.846 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: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -199.759698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.759698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.098149 (E_RNA) where: Base-Base interactions energy: -139.312 where: short stacking energy: -51.342 Base-Backbone interact. energy: -0.505 local terms energy: -60.500148 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -202.987099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.987099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.114996 (E_RNA) where: Base-Base interactions energy: -134.669 where: short stacking energy: -55.051 Base-Backbone interact. energy: -0.307 local terms energy: -70.507485 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -177.725914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.725914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.106167 (E_RNA) where: Base-Base interactions energy: -122.265 where: short stacking energy: -40.390 Base-Backbone interact. energy: 0.231 local terms energy: -56.072735 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -9.904 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -8.998 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -119.071026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.071026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.015049 (E_RNA) where: Base-Base interactions energy: -81.765 where: short stacking energy: -31.371 Base-Backbone interact. energy: -0.619 local terms energy: -39.631387 where: bonds (distance) C4'-P energy: -7.148 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -4.252 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 2.944 (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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -106.031460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.954993 (E_RNA) where: Base-Base interactions energy: -66.295 where: short stacking energy: -13.438 Base-Backbone interact. energy: 0.443 local terms energy: -47.103213 where: bonds (distance) C4'-P energy: -12.332 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -5.518 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 6.924 (S_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: 477 Temperature: 0.900000 Total energy: -241.939182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.939182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.037812 (E_RNA) where: Base-Base interactions energy: -156.758 where: short stacking energy: -67.045 Base-Backbone interact. energy: -0.153 local terms energy: -85.126885 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -229.021426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.021426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.267582 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -72.489 Base-Backbone interact. energy: 0.744 local terms energy: -82.347773 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -18.435 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: 6 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -213.186362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.186362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.216049 (E_RNA) where: Base-Base interactions energy: -139.621 where: short stacking energy: -54.578 Base-Backbone interact. energy: -0.053 local terms energy: -76.002797 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -185.285215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.285215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.612044 (E_RNA) where: Base-Base interactions energy: -120.101 where: short stacking energy: -41.985 Base-Backbone interact. energy: -0.668 local terms energy: -65.843658 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -10.893 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -10.670 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -189.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.422428 (E_RNA) where: Base-Base interactions energy: -125.975 where: short stacking energy: -44.385 Base-Backbone interact. energy: -1.622 local terms energy: -62.742244 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -173.679364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.679364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.098927 (E_RNA) where: Base-Base interactions energy: -113.563 where: short stacking energy: -38.131 Base-Backbone interact. energy: -0.048 local terms energy: -60.487902 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -128.107673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.107673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.421968 (E_RNA) where: Base-Base interactions energy: -83.466 where: short stacking energy: -37.911 Base-Backbone interact. energy: -0.477 local terms energy: -50.217091 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -1.560 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -113.450985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.450985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.730807 (E_RNA) where: Base-Base interactions energy: -87.800 where: short stacking energy: -34.807 Base-Backbone interact. energy: -0.596 local terms energy: -43.632310 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -6.298 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 18.280 (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: 478 Temperature: 0.900000 Total energy: -230.868352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.868352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.108704 (E_RNA) where: Base-Base interactions energy: -152.150 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.391 local terms energy: -78.567045 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -231.448253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.448253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.992928 (E_RNA) where: Base-Base interactions energy: -159.075 where: short stacking energy: -67.670 Base-Backbone interact. energy: 0.638 local terms energy: -74.555585 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -226.001061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.001061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.583788 (E_RNA) where: Base-Base interactions energy: -153.007 where: short stacking energy: -68.450 Base-Backbone interact. energy: -0.118 local terms energy: -76.168687 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -190.931601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.931601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.734042 (E_RNA) where: Base-Base interactions energy: -129.756 where: short stacking energy: -52.877 Base-Backbone interact. energy: -0.517 local terms energy: -61.460277 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -208.120604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.120604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.820191 (E_RNA) where: Base-Base interactions energy: -133.989 where: short stacking energy: -56.723 Base-Backbone interact. energy: 1.149 local terms energy: -76.289768 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -180.762632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.762632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.052413 (E_RNA) where: Base-Base interactions energy: -123.241 where: short stacking energy: -45.700 Base-Backbone interact. energy: -0.340 local terms energy: -57.471117 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -132.605757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.605757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.430132 (E_RNA) where: Base-Base interactions energy: -76.001 where: short stacking energy: -34.055 Base-Backbone interact. energy: -0.817 local terms energy: -61.612198 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -9.097 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: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -92.531284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.531284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.475443 (E_RNA) where: Base-Base interactions energy: -56.857 where: short stacking energy: -20.679 Base-Backbone interact. energy: -0.313 local terms energy: -48.304871 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: 2.094 Dist. restrs. and SS energy: 12.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -231.211282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.211282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.437894 (E_RNA) where: Base-Base interactions energy: -145.987 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.281 local terms energy: -85.510030 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -218.693644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.693644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.923008 (E_RNA) where: Base-Base interactions energy: -151.791 where: short stacking energy: -63.587 Base-Backbone interact. energy: -0.153 local terms energy: -67.061382 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.229 (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: 2 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -215.442380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.442380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.006743 (E_RNA) where: Base-Base interactions energy: -154.432 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.368 local terms energy: -62.206896 where: bonds (distance) C4'-P energy: -4.970 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -204.274360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.274360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.736876 (E_RNA) where: Base-Base interactions energy: -126.354 where: short stacking energy: -51.885 Base-Backbone interact. energy: -0.325 local terms energy: -79.719031 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.661 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -204.486866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.486866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.188335 (E_RNA) where: Base-Base interactions energy: -137.590 where: short stacking energy: -57.770 Base-Backbone interact. energy: -0.619 local terms energy: -68.170942 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -7.477 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -164.947595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.947595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.744701 (E_RNA) where: Base-Base interactions energy: -119.661 where: short stacking energy: -43.600 Base-Backbone interact. energy: -0.453 local terms energy: -46.630164 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -5.330 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 1.797 (S_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: 479 Temperature: 1.285714 Total energy: -125.117120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.737576 (E_RNA) where: Base-Base interactions energy: -81.881 where: short stacking energy: -33.492 Base-Backbone interact. energy: -0.493 local terms energy: -48.362840 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -10.058 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 5.620 (S_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: 479 Temperature: 1.350000 Total energy: -87.803030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.803030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.482403 (E_RNA) where: Base-Base interactions energy: -47.721 where: short stacking energy: -12.315 Base-Backbone interact. energy: -0.476 local terms energy: -48.284782 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -10.616 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -230.445020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.445020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.709512 (E_RNA) where: Base-Base interactions energy: -151.660 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.235 local terms energy: -78.813940 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -228.334333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.334333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.550504 (E_RNA) where: Base-Base interactions energy: -155.688 where: short stacking energy: -65.123 Base-Backbone interact. energy: -0.039 local terms energy: -73.395443 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.216 (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: 3 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -201.093430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.093430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.239285 (E_RNA) where: Base-Base interactions energy: -137.069 where: short stacking energy: -52.415 Base-Backbone interact. energy: 6.143 local terms energy: -70.416237 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -215.819995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.819995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.868018 (E_RNA) where: Base-Base interactions energy: -144.070 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.226 local terms energy: -72.571255 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -185.365803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.365803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.089920 (E_RNA) where: Base-Base interactions energy: -117.806 where: short stacking energy: -44.976 Base-Backbone interact. energy: -0.621 local terms energy: -68.013109 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -169.714492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.094619 (E_RNA) where: Base-Base interactions energy: -113.088 where: short stacking energy: -47.140 Base-Backbone interact. energy: -0.243 local terms energy: -57.763562 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -9.628 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -130.940421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.940421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.019749 (E_RNA) where: Base-Base interactions energy: -90.180 where: short stacking energy: -33.232 Base-Backbone interact. energy: -0.569 local terms energy: -45.270065 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -9.846 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -103.815521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.815521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.454895 (E_RNA) where: Base-Base interactions energy: -62.209 where: short stacking energy: -23.679 Base-Backbone interact. energy: 0.481 local terms energy: -53.821717 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -5.849 Dist. restrs. and SS energy: 11.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -221.214347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.214347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.393741 (E_RNA) where: Base-Base interactions energy: -150.199 where: short stacking energy: -60.562 Base-Backbone interact. energy: 0.041 local terms energy: -71.235757 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -13.527 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: 6 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -240.823048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.823048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.473293 (E_RNA) where: Base-Base interactions energy: -165.412 where: short stacking energy: -74.168 Base-Backbone interact. energy: -0.153 local terms energy: -77.087684 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -210.397124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.397124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.635098 (E_RNA) where: Base-Base interactions energy: -143.451 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.451 local terms energy: -68.543634 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -18.340 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -189.047212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.047212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.230032 (E_RNA) where: Base-Base interactions energy: -126.665 where: short stacking energy: -43.619 Base-Backbone interact. energy: 2.563 local terms energy: -67.399928 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -228.347536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.347536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.532461 (E_RNA) where: Base-Base interactions energy: -150.669 where: short stacking energy: -61.112 Base-Backbone interact. energy: -0.279 local terms energy: -77.584437 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -164.359325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.359325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.604607 (E_RNA) where: Base-Base interactions energy: -108.665 where: short stacking energy: -39.607 Base-Backbone interact. energy: -0.563 local terms energy: -58.376582 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -124.989981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.989981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.497522 (E_RNA) where: Base-Base interactions energy: -77.851 where: short stacking energy: -24.282 Base-Backbone interact. energy: -0.535 local terms energy: -50.111746 where: bonds (distance) C4'-P energy: -5.794 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -96.815687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.815687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.125711 (E_RNA) where: Base-Base interactions energy: -57.364 where: short stacking energy: -23.621 Base-Backbone interact. energy: -0.232 local terms energy: -47.529693 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -1.377 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 8.310 (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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -253.524339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.524339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.977439 (E_RNA) where: Base-Base interactions energy: -164.824 where: short stacking energy: -76.926 Base-Backbone interact. energy: -0.252 local terms energy: -88.901611 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -220.721168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.721168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.725551 (E_RNA) where: Base-Base interactions energy: -147.154 where: short stacking energy: -63.756 Base-Backbone interact. energy: -0.244 local terms energy: -73.328035 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -222.408498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.408498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866993 (E_RNA) where: Base-Base interactions energy: -142.083 where: short stacking energy: -60.086 Base-Backbone interact. energy: -0.990 local terms energy: -79.827168 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -17.929 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -200.682240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.682240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.976039 (E_RNA) where: Base-Base interactions energy: -130.446 where: short stacking energy: -45.962 Base-Backbone interact. energy: -0.357 local terms energy: -71.439261 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.294 (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: 2 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -209.877094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.877094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.997591 (E_RNA) where: Base-Base interactions energy: -143.306 where: short stacking energy: -58.488 Base-Backbone interact. energy: -0.232 local terms energy: -66.460176 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -10.307 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -158.478888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.478888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.627237 (E_RNA) where: Base-Base interactions energy: -106.061 where: short stacking energy: -41.910 Base-Backbone interact. energy: 1.790 local terms energy: -56.356267 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 2.148 (S_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: 482 Temperature: 1.285714 Total energy: -121.546036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.546036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.473199 (E_RNA) where: Base-Base interactions energy: -72.590 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.144 local terms energy: -56.390737 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -8.428 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -105.501651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.501651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.267188 (E_RNA) where: Base-Base interactions energy: -66.526 where: short stacking energy: -22.748 Base-Backbone interact. energy: 0.094 local terms energy: -49.249081 where: bonds (distance) C4'-P energy: -8.353 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -244.462830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.462830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.788063 (E_RNA) where: Base-Base interactions energy: -159.358 where: short stacking energy: -75.890 Base-Backbone interact. energy: -0.009 local terms energy: -87.222905 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -24.330 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -231.552044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.552044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.836965 (E_RNA) where: Base-Base interactions energy: -149.135 where: short stacking energy: -58.075 Base-Backbone interact. energy: -1.215 local terms energy: -81.487213 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -215.864325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.864325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.145776 (E_RNA) where: Base-Base interactions energy: -141.229 where: short stacking energy: -61.393 Base-Backbone interact. energy: -0.626 local terms energy: -74.323539 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -221.332939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.332939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.040970 (E_RNA) where: Base-Base interactions energy: -153.430 where: short stacking energy: -62.014 Base-Backbone interact. energy: -0.078 local terms energy: -68.532900 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -196.189438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.189438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.189438 (E_RNA) where: Base-Base interactions energy: -136.162 where: short stacking energy: -49.084 Base-Backbone interact. energy: 1.303 local terms energy: -61.330345 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -184.345152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.345152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.507422 (E_RNA) where: Base-Base interactions energy: -128.911 where: short stacking energy: -53.114 Base-Backbone interact. energy: -0.531 local terms energy: -55.065193 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -118.371594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.371594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.052142 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -37.156 Base-Backbone interact. energy: 0.048 local terms energy: -58.643097 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 6.681 (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: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -119.015739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.015739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.001207 (E_RNA) where: Base-Base interactions energy: -75.673 where: short stacking energy: -32.976 Base-Backbone interact. energy: -0.031 local terms energy: -55.297277 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -243.324993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.324993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.323950 (E_RNA) where: Base-Base interactions energy: -164.632 where: short stacking energy: -71.890 Base-Backbone interact. energy: -0.022 local terms energy: -80.581024 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -21.885 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -224.284170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.284170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.370041 (E_RNA) where: Base-Base interactions energy: -143.731 where: short stacking energy: -62.108 Base-Backbone interact. energy: -1.605 local terms energy: -79.034331 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -227.027276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.027276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.068869 (E_RNA) where: Base-Base interactions energy: -152.476 where: short stacking energy: -62.782 Base-Backbone interact. energy: -0.640 local terms energy: -76.952312 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -19.083 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -204.645248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.645248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.945602 (E_RNA) where: Base-Base interactions energy: -137.742 where: short stacking energy: -56.891 Base-Backbone interact. energy: -0.483 local terms energy: -67.721035 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -188.214218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.214218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.923450 (E_RNA) where: Base-Base interactions energy: -127.203 where: short stacking energy: -47.455 Base-Backbone interact. energy: 0.225 local terms energy: -63.251847 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -10.950 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -180.819941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.819941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.621324 (E_RNA) where: Base-Base interactions energy: -119.281 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.472 local terms energy: -61.868974 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -13.025 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: 1 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -97.922173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.922173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.946063 (E_RNA) where: Base-Base interactions energy: -51.634 where: short stacking energy: -19.372 Base-Backbone interact. energy: -0.253 local terms energy: -60.527898 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -113.301311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.301311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.515193 (E_RNA) where: Base-Base interactions energy: -70.493 where: short stacking energy: -33.503 Base-Backbone interact. energy: -0.473 local terms energy: -49.805945 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -252.674451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.674451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.972553 (E_RNA) where: Base-Base interactions energy: -167.527 where: short stacking energy: -80.050 Base-Backbone interact. energy: -0.037 local terms energy: -85.797867 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -230.527512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.527512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.578757 (E_RNA) where: Base-Base interactions energy: -158.054 where: short stacking energy: -66.727 Base-Backbone interact. energy: -0.002 local terms energy: -74.522136 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -212.413654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.413654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.832699 (E_RNA) where: Base-Base interactions energy: -139.395 where: short stacking energy: -58.857 Base-Backbone interact. energy: -0.532 local terms energy: -73.492258 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -195.645248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.645248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.864734 (E_RNA) where: Base-Base interactions energy: -125.809 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.571 local terms energy: -69.717245 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -181.257743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.257743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.488832 (E_RNA) where: Base-Base interactions energy: -119.091 where: short stacking energy: -42.187 Base-Backbone interact. energy: -0.220 local terms energy: -63.219900 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -3.817 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -187.782799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.782799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.435290 (E_RNA) where: Base-Base interactions energy: -128.099 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.495 local terms energy: -59.841545 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -9.940 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: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -97.444467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.444467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.987940 (E_RNA) where: Base-Base interactions energy: -57.529 where: short stacking energy: -23.084 Base-Backbone interact. energy: -0.607 local terms energy: -48.340938 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: 1.050 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -121.658950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.658950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.890166 (E_RNA) where: Base-Base interactions energy: -80.825 where: short stacking energy: -26.851 Base-Backbone interact. energy: -0.661 local terms energy: -49.404648 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -249.818307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.818307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.087531 (E_RNA) where: Base-Base interactions energy: -159.892 where: short stacking energy: -71.250 Base-Backbone interact. energy: -0.025 local terms energy: -91.054571 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -233.331550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.331550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.518996 (E_RNA) where: Base-Base interactions energy: -160.133 where: short stacking energy: -64.974 Base-Backbone interact. energy: -0.322 local terms energy: -75.064056 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 2.187 (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: 3 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -209.339227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.339227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.762934 (E_RNA) where: Base-Base interactions energy: -137.998 where: short stacking energy: -57.347 Base-Backbone interact. energy: -0.139 local terms energy: -71.625908 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -196.845021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.845021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.944566 (E_RNA) where: Base-Base interactions energy: -140.692 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.311 local terms energy: -58.926575 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -198.775185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.775185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.972680 (E_RNA) where: Base-Base interactions energy: -132.863 where: short stacking energy: -51.122 Base-Backbone interact. energy: -0.331 local terms energy: -65.779047 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -187.055315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.055315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.195092 (E_RNA) where: Base-Base interactions energy: -132.611 where: short stacking energy: -47.791 Base-Backbone interact. energy: -0.275 local terms energy: -54.423399 where: bonds (distance) C4'-P energy: -4.564 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -12.729 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -126.699637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.699637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.484461 (E_RNA) where: Base-Base interactions energy: -77.872 where: short stacking energy: -31.256 Base-Backbone interact. energy: -1.220 local terms energy: -56.392006 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -92.953180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.953180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.681013 (E_RNA) where: Base-Base interactions energy: -57.015 where: short stacking energy: -30.595 Base-Backbone interact. energy: 0.900 local terms energy: -46.565928 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -10.119 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -249.899796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.899796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.126278 (E_RNA) where: Base-Base interactions energy: -166.511 where: short stacking energy: -80.170 Base-Backbone interact. energy: -0.003 local terms energy: -86.353275 where: bonds (distance) C4'-P energy: -12.176 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -229.610612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.610612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.834091 (E_RNA) where: Base-Base interactions energy: -149.085 where: short stacking energy: -63.938 Base-Backbone interact. energy: -0.241 local terms energy: -80.508162 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -15.162 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -225.221642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.221642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.733772 (E_RNA) where: Base-Base interactions energy: -149.216 where: short stacking energy: -54.579 Base-Backbone interact. energy: -0.453 local terms energy: -76.064136 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -209.976720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.976720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.073019 (E_RNA) where: Base-Base interactions energy: -135.598 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.352 local terms energy: -74.123696 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -197.670221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.670221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.103302 (E_RNA) where: Base-Base interactions energy: -126.593 where: short stacking energy: -50.895 Base-Backbone interact. energy: 0.688 local terms energy: -73.899215 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -12.486 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -195.258839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.258839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.500353 (E_RNA) where: Base-Base interactions energy: -131.704 where: short stacking energy: -50.435 Base-Backbone interact. energy: -0.214 local terms energy: -63.582128 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -128.500075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.500075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.014919 (E_RNA) where: Base-Base interactions energy: -79.852 where: short stacking energy: -26.049 Base-Backbone interact. energy: 0.053 local terms energy: -52.215353 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -91.544467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.544467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650623 (E_RNA) where: Base-Base interactions energy: -40.867 where: short stacking energy: -12.649 Base-Backbone interact. energy: -0.586 local terms energy: -58.682386 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -244.625506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.625506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.804862 (E_RNA) where: Base-Base interactions energy: -165.098 where: short stacking energy: -75.920 Base-Backbone interact. energy: -0.066 local terms energy: -82.151769 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -19.994 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -224.975366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.975366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.976900 (E_RNA) where: Base-Base interactions energy: -142.388 where: short stacking energy: -64.744 Base-Backbone interact. energy: 0.554 local terms energy: -84.344841 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -217.357218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.357218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.969409 (E_RNA) where: Base-Base interactions energy: -135.435 where: short stacking energy: -59.639 Base-Backbone interact. energy: -0.609 local terms energy: -81.925367 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -212.575972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.575972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.366926 (E_RNA) where: Base-Base interactions energy: -146.570 where: short stacking energy: -62.323 Base-Backbone interact. energy: -0.249 local terms energy: -66.548567 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -209.361050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.361050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.476185 (E_RNA) where: Base-Base interactions energy: -134.200 where: short stacking energy: -61.146 Base-Backbone interact. energy: -0.454 local terms energy: -75.822159 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -174.111165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.111165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.229365 (E_RNA) where: Base-Base interactions energy: -114.870 where: short stacking energy: -35.811 Base-Backbone interact. energy: -0.500 local terms energy: -59.195199 where: bonds (distance) C4'-P energy: -5.897 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -128.086095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.086095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.378986 (E_RNA) where: Base-Base interactions energy: -71.513 where: short stacking energy: -31.201 Base-Backbone interact. energy: -0.997 local terms energy: -62.868864 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -1.157 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -89.707465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.707465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.279969 (E_RNA) where: Base-Base interactions energy: -55.747 where: short stacking energy: -25.017 Base-Backbone interact. energy: -0.029 local terms energy: -49.924078 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -5.683 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 15.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -247.316362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.316362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.321131 (E_RNA) where: Base-Base interactions energy: -166.158 where: short stacking energy: -75.548 Base-Backbone interact. energy: -0.195 local terms energy: -80.981735 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.005 (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: 489 Temperature: 0.964286 Total energy: -223.294571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.294571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.431475 (E_RNA) where: Base-Base interactions energy: -142.144 where: short stacking energy: -56.989 Base-Backbone interact. energy: 0.114 local terms energy: -81.728767 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -211.708171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.708171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.175934 (E_RNA) where: Base-Base interactions energy: -136.010 where: short stacking energy: -56.854 Base-Backbone interact. energy: -0.406 local terms energy: -75.759832 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -216.044526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.044526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.737137 (E_RNA) where: Base-Base interactions energy: -147.738 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.103 local terms energy: -68.896218 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -19.130 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: 5 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -216.134086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.134086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.192413 (E_RNA) where: Base-Base interactions energy: -144.714 where: short stacking energy: -62.902 Base-Backbone interact. energy: -0.393 local terms energy: -71.085299 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -178.472853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.472853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.828639 (E_RNA) where: Base-Base interactions energy: -111.478 where: short stacking energy: -41.850 Base-Backbone interact. energy: -0.186 local terms energy: -67.245510 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -111.629748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.629748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.730154 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -24.052 Base-Backbone interact. energy: 0.168 local terms energy: -57.990942 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -104.593717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.593717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.924052 (E_RNA) where: Base-Base interactions energy: -70.433 where: short stacking energy: -18.426 Base-Backbone interact. energy: -0.672 local terms energy: -39.819169 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -5.971 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: 0.300 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -242.945880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.945880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.948598 (E_RNA) where: Base-Base interactions energy: -162.778 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.068 local terms energy: -80.291702 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -219.999086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.999086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.067898 (E_RNA) where: Base-Base interactions energy: -143.416 where: short stacking energy: -53.141 Base-Backbone interact. energy: -0.071 local terms energy: -76.580401 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -224.971521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.971521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.044029 (E_RNA) where: Base-Base interactions energy: -146.600 where: short stacking energy: -65.685 Base-Backbone interact. energy: -0.205 local terms energy: -78.238788 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -21.119 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: 8 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -202.549851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.549851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.762820 (E_RNA) where: Base-Base interactions energy: -132.502 where: short stacking energy: -52.592 Base-Backbone interact. energy: -0.343 local terms energy: -69.917776 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -196.961116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.961116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.297523 (E_RNA) where: Base-Base interactions energy: -127.864 where: short stacking energy: -54.854 Base-Backbone interact. energy: -0.069 local terms energy: -69.541402 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -209.896529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.896529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.411152 (E_RNA) where: Base-Base interactions energy: -138.980 where: short stacking energy: -61.210 Base-Backbone interact. energy: 2.124 local terms energy: -73.555309 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -118.894307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.894307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.774318 (E_RNA) where: Base-Base interactions energy: -73.670 where: short stacking energy: -22.775 Base-Backbone interact. energy: -0.454 local terms energy: -50.650296 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -99.915396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.915396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.551584 (E_RNA) where: Base-Base interactions energy: -60.484 where: short stacking energy: -21.003 Base-Backbone interact. energy: -1.065 local terms energy: -44.797005 where: bonds (distance) C4'-P energy: -6.345 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -2.897 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -241.601383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.601383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.680825 (E_RNA) where: Base-Base interactions energy: -159.461 where: short stacking energy: -72.181 Base-Backbone interact. energy: -0.040 local terms energy: -82.763615 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -218.088668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.088668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.280474 (E_RNA) where: Base-Base interactions energy: -142.306 where: short stacking energy: -63.941 Base-Backbone interact. energy: 0.410 local terms energy: -77.812460 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -223.034153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.034153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.158490 (E_RNA) where: Base-Base interactions energy: -147.697 where: short stacking energy: -69.116 Base-Backbone interact. energy: 0.886 local terms energy: -76.347060 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -211.795995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.795995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.961873 (E_RNA) where: Base-Base interactions energy: -140.005 where: short stacking energy: -60.068 Base-Backbone interact. energy: -0.481 local terms energy: -72.337961 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -212.931767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.931767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.961912 (E_RNA) where: Base-Base interactions energy: -135.326 where: short stacking energy: -56.978 Base-Backbone interact. energy: -0.587 local terms energy: -77.049570 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -13.731 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -210.958980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.958980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.233034 (E_RNA) where: Base-Base interactions energy: -131.683 where: short stacking energy: -44.666 Base-Backbone interact. energy: -0.577 local terms energy: -78.973349 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -15.279 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -102.073844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.073844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.230281 (E_RNA) where: Base-Base interactions energy: -65.204 where: short stacking energy: -18.305 Base-Backbone interact. energy: 2.914 local terms energy: -46.940318 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -9.356 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -93.550125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.550125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.014160 (E_RNA) where: Base-Base interactions energy: -57.893 where: short stacking energy: -17.780 Base-Backbone interact. energy: -0.563 local terms energy: -54.558968 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 19.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -247.437509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.437509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.073147 (E_RNA) where: Base-Base interactions energy: -171.007 where: short stacking energy: -79.606 Base-Backbone interact. energy: -0.020 local terms energy: -78.530195 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -207.057447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.057447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.620855 (E_RNA) where: Base-Base interactions energy: -138.045 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.666 local terms energy: -69.092039 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -211.752812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.752812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.282820 (E_RNA) where: Base-Base interactions energy: -133.747 where: short stacking energy: -52.585 Base-Backbone interact. energy: 0.148 local terms energy: -78.683963 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -203.453169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.453169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.789205 (E_RNA) where: Base-Base interactions energy: -136.009 where: short stacking energy: -54.141 Base-Backbone interact. energy: -0.076 local terms energy: -67.704536 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -209.261551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.261551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.349301 (E_RNA) where: Base-Base interactions energy: -136.038 where: short stacking energy: -53.337 Base-Backbone interact. energy: -0.495 local terms energy: -72.815695 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -203.901418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.901418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.438692 (E_RNA) where: Base-Base interactions energy: -135.243 where: short stacking energy: -57.942 Base-Backbone interact. energy: 1.857 local terms energy: -71.052296 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -84.153910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.153910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.554631 (E_RNA) where: Base-Base interactions energy: -51.501 where: short stacking energy: -18.310 Base-Backbone interact. energy: -0.249 local terms energy: -40.805007 where: bonds (distance) C4'-P energy: -5.715 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: 2.516 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -101.480541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.480541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.539994 (E_RNA) where: Base-Base interactions energy: -59.573 where: short stacking energy: -28.497 Base-Backbone interact. energy: 0.597 local terms energy: -52.931261 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 10.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -241.043245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.043245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.334927 (E_RNA) where: Base-Base interactions energy: -164.312 where: short stacking energy: -73.653 Base-Backbone interact. energy: -0.003 local terms energy: -79.136128 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -214.638096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.638096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.880245 (E_RNA) where: Base-Base interactions energy: -149.687 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.286 local terms energy: -64.907129 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -199.110833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.110833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.203808 (E_RNA) where: Base-Base interactions energy: -128.875 where: short stacking energy: -48.953 Base-Backbone interact. energy: -0.517 local terms energy: -73.437758 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -205.167571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.167571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.167571 (E_RNA) where: Base-Base interactions energy: -137.380 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.196 local terms energy: -67.591419 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -217.248312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.248312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.451799 (E_RNA) where: Base-Base interactions energy: -142.175 where: short stacking energy: -62.359 Base-Backbone interact. energy: 0.006 local terms energy: -75.283469 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -17.437 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: 8 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -209.490750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.490750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.071662 (E_RNA) where: Base-Base interactions energy: -141.036 where: short stacking energy: -56.812 Base-Backbone interact. energy: -0.440 local terms energy: -68.595665 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -97.529349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.529349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.585303 (E_RNA) where: Base-Base interactions energy: -63.704 where: short stacking energy: -23.892 Base-Backbone interact. energy: -0.471 local terms energy: -36.409819 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: 1.356 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -95.554966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.554966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.090717 (E_RNA) where: Base-Base interactions energy: -54.216 where: short stacking energy: -18.052 Base-Backbone interact. energy: 0.183 local terms energy: -55.057072 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 13.536 (S_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: 494 Temperature: 0.900000 Total energy: -247.210285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.210285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.625964 (E_RNA) where: Base-Base interactions energy: -170.842 where: short stacking energy: -75.697 Base-Backbone interact. energy: -0.048 local terms energy: -78.474479 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -216.735454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.735454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.931425 (E_RNA) where: Base-Base interactions energy: -138.440 where: short stacking energy: -61.284 Base-Backbone interact. energy: -0.246 local terms energy: -79.302034 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -206.633411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.633411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.042345 (E_RNA) where: Base-Base interactions energy: -132.276 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.237 local terms energy: -74.529041 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -8.300 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -17.593 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: 3 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -192.077672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.077672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.980450 (E_RNA) where: Base-Base interactions energy: -133.692 where: short stacking energy: -56.303 Base-Backbone interact. energy: -0.376 local terms energy: -59.461771 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -9.604 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -197.164526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.164526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.740526 (E_RNA) where: Base-Base interactions energy: -134.274 where: short stacking energy: -54.500 Base-Backbone interact. energy: -0.448 local terms energy: -63.017978 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -2.849 tors. eta vs tors. theta energy: -14.835 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: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -195.136484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.136484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.188407 (E_RNA) where: Base-Base interactions energy: -136.280 where: short stacking energy: -49.793 Base-Backbone interact. energy: 1.550 local terms energy: -60.458625 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -11.729 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -134.807773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.807773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.704563 (E_RNA) where: Base-Base interactions energy: -87.617 where: short stacking energy: -35.652 Base-Backbone interact. energy: 2.420 local terms energy: -57.507743 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -8.824 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 7.897 (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: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -91.060322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.060322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.460144 (E_RNA) where: Base-Base interactions energy: -62.369 where: short stacking energy: -17.545 Base-Backbone interact. energy: -0.205 local terms energy: -36.886875 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -9.952 flat angles C4'-P-C4' energy: -7.498 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: 1.998 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -244.807438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.807438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.908272 (E_RNA) where: Base-Base interactions energy: -164.898 where: short stacking energy: -73.112 Base-Backbone interact. energy: -0.074 local terms energy: -80.883340 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -205.115507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.115507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.343365 (E_RNA) where: Base-Base interactions energy: -141.214 where: short stacking energy: -62.914 Base-Backbone interact. energy: -0.517 local terms energy: -64.612000 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 1.228 (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: 5 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -209.134968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.134968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.507126 (E_RNA) where: Base-Base interactions energy: -140.099 where: short stacking energy: -54.623 Base-Backbone interact. energy: -0.529 local terms energy: -68.879190 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -193.462348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.462348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.631402 (E_RNA) where: Base-Base interactions energy: -124.600 where: short stacking energy: -52.588 Base-Backbone interact. energy: -0.196 local terms energy: -68.835379 where: bonds (distance) C4'-P energy: -10.669 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -184.877670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.877670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.708704 (E_RNA) where: Base-Base interactions energy: -124.217 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.616 local terms energy: -61.469970 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -11.220 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -190.166825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.166825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.409151 (E_RNA) where: Base-Base interactions energy: -124.775 where: short stacking energy: -44.966 Base-Backbone interact. energy: -0.628 local terms energy: -65.006047 where: bonds (distance) C4'-P energy: -8.776 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -153.616596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.616596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.604245 (E_RNA) where: Base-Base interactions energy: -100.725 where: short stacking energy: -45.685 Base-Backbone interact. energy: -0.632 local terms energy: -56.247289 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -65.270132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.270132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.343903 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -16.882 Base-Backbone interact. energy: -0.562 local terms energy: -39.970003 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -10.283 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -1.682 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -245.365514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.365514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.017749 (E_RNA) where: Base-Base interactions energy: -161.990 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.145 local terms energy: -83.883462 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -20.849 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: 496 Temperature: 0.964286 Total energy: -217.347032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.347032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.711706 (E_RNA) where: Base-Base interactions energy: -148.457 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.276 local terms energy: -68.978569 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -209.810653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.810653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.368844 (E_RNA) where: Base-Base interactions energy: -145.047 where: short stacking energy: -59.788 Base-Backbone interact. energy: -0.679 local terms energy: -65.641764 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -193.357192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.357192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.816397 (E_RNA) where: Base-Base interactions energy: -125.523 where: short stacking energy: -47.773 Base-Backbone interact. energy: 0.477 local terms energy: -71.769893 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -185.873048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.873048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.596734 (E_RNA) where: Base-Base interactions energy: -126.000 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.361 local terms energy: -60.235339 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -8.465 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: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -189.848342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.848342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.057007 (E_RNA) where: Base-Base interactions energy: -118.484 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.297 local terms energy: -72.230808 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -159.459380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.459380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.795406 (E_RNA) where: Base-Base interactions energy: -102.585 where: short stacking energy: -30.615 Base-Backbone interact. energy: -0.394 local terms energy: -58.815671 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -3.421 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: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -52.278152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.278152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.476851 (E_RNA) where: Base-Base interactions energy: -16.748 where: short stacking energy: -11.592 Base-Backbone interact. energy: -0.876 local terms energy: -51.852510 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -3.542 tors. eta vs tors. theta energy: 0.782 Dist. restrs. and SS energy: 17.199 (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: 497 Temperature: 0.900000 Total energy: -245.202659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.202659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.316028 (E_RNA) where: Base-Base interactions energy: -162.326 where: short stacking energy: -74.873 Base-Backbone interact. energy: -0.043 local terms energy: -83.670926 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -229.524565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.524565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.568242 (E_RNA) where: Base-Base interactions energy: -152.473 where: short stacking energy: -69.920 Base-Backbone interact. energy: -0.290 local terms energy: -76.805607 where: bonds (distance) C4'-P energy: -9.525 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -16.588 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: 497 Temperature: 1.028571 Total energy: -203.732722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.732722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.470523 (E_RNA) where: Base-Base interactions energy: -138.243 where: short stacking energy: -57.118 Base-Backbone interact. energy: -0.382 local terms energy: -65.846088 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -206.357340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.357340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.013998 (E_RNA) where: Base-Base interactions energy: -137.725 where: short stacking energy: -53.450 Base-Backbone interact. energy: -0.592 local terms energy: -69.274442 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -185.378682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.378682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.581892 (E_RNA) where: Base-Base interactions energy: -120.945 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.556 local terms energy: -64.080636 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -9.812 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: 497 Temperature: 1.221429 Total energy: -185.227644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.227644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.753073 (E_RNA) where: Base-Base interactions energy: -124.296 where: short stacking energy: -48.469 Base-Backbone interact. energy: -0.521 local terms energy: -62.398654 where: bonds (distance) C4'-P energy: -9.219 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -178.003711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.003711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.359408 (E_RNA) where: Base-Base interactions energy: -115.864 where: short stacking energy: -45.370 Base-Backbone interact. energy: -0.574 local terms energy: -63.921752 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -10.674 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -11.487 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -45.009371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -45.009371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.220859 (E_RNA) where: Base-Base interactions energy: -18.447 where: short stacking energy: -2.348 Base-Backbone interact. energy: 1.768 local terms energy: -39.542488 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: 12.255 Dist. restrs. and SS energy: 11.211 (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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -247.778999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.778999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.822069 (E_RNA) where: Base-Base interactions energy: -163.189 where: short stacking energy: -74.376 Base-Backbone interact. energy: -0.186 local terms energy: -84.909799 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -213.268597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.268597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.509945 (E_RNA) where: Base-Base interactions energy: -135.733 where: short stacking energy: -53.847 Base-Backbone interact. energy: -0.237 local terms energy: -77.539313 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -226.808185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.808185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.865638 (E_RNA) where: Base-Base interactions energy: -150.178 where: short stacking energy: -61.164 Base-Backbone interact. energy: 1.297 local terms energy: -77.984646 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -209.458476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.458476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.483078 (E_RNA) where: Base-Base interactions energy: -129.888 where: short stacking energy: -53.902 Base-Backbone interact. energy: -0.320 local terms energy: -80.275176 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -193.682366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.682366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.754864 (E_RNA) where: Base-Base interactions energy: -128.026 where: short stacking energy: -48.111 Base-Backbone interact. energy: 0.008 local terms energy: -69.228607 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -187.256324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.256324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.801564 (E_RNA) where: Base-Base interactions energy: -131.218 where: short stacking energy: -48.350 Base-Backbone interact. energy: -0.508 local terms energy: -56.075045 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -11.656 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: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -178.235454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.235454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.024114 (E_RNA) where: Base-Base interactions energy: -119.798 where: short stacking energy: -42.478 Base-Backbone interact. energy: 0.316 local terms energy: -60.378863 where: bonds (distance) C4'-P energy: -8.112 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -100.694114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.694114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.418696 (E_RNA) where: Base-Base interactions energy: -70.050 where: short stacking energy: -24.630 Base-Backbone interact. energy: -0.237 local terms energy: -37.134040 where: bonds (distance) C4'-P energy: -9.511 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -8.258 flat angles P-C4'-P energy: -1.183 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -235.406671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.406671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.827869 (E_RNA) where: Base-Base interactions energy: -154.786 where: short stacking energy: -67.515 Base-Backbone interact. energy: -0.053 local terms energy: -80.988415 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -17.566 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: 2 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -218.417684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.417684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.657162 (E_RNA) where: Base-Base interactions energy: -148.598 where: short stacking energy: -61.933 Base-Backbone interact. energy: -0.202 local terms energy: -69.857199 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -7.613 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -219.583010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.583010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.315924 (E_RNA) where: Base-Base interactions energy: -141.072 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.093 local terms energy: -79.151080 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -20.159 Dist. restrs. and SS energy: 0.733 (S_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: 499 Temperature: 1.092857 Total energy: -198.150971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.150971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.237012 (E_RNA) where: Base-Base interactions energy: -132.602 where: short stacking energy: -51.129 Base-Backbone interact. energy: -0.576 local terms energy: -66.224271 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -191.690183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.690183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.537614 (E_RNA) where: Base-Base interactions energy: -125.922 where: short stacking energy: -46.441 Base-Backbone interact. energy: -0.644 local terms energy: -65.971483 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -11.573 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: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -193.244569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.244569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.920466 (E_RNA) where: Base-Base interactions energy: -134.278 where: short stacking energy: -49.166 Base-Backbone interact. energy: -0.150 local terms energy: -60.011767 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.676 (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: 8 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -182.802835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.802835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.979246 (E_RNA) where: Base-Base interactions energy: -131.426 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.281 local terms energy: -52.272573 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -4.242 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -114.584970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.584970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.047693 (E_RNA) where: Base-Base interactions energy: -70.989 where: short stacking energy: -25.394 Base-Backbone interact. energy: 0.078 local terms energy: -53.136613 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -3.505 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -248.875210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.875210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.939346 (E_RNA) where: Base-Base interactions energy: -164.411 where: short stacking energy: -72.192 Base-Backbone interact. energy: -0.055 local terms energy: -84.473395 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -213.447348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.447348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.551210 (E_RNA) where: Base-Base interactions energy: -137.592 where: short stacking energy: -55.665 Base-Backbone interact. energy: -0.404 local terms energy: -75.555627 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -14.632 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: 500 Temperature: 1.028571 Total energy: -221.150653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.150653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.516031 (E_RNA) where: Base-Base interactions energy: -144.847 where: short stacking energy: -64.014 Base-Backbone interact. energy: -0.466 local terms energy: -77.393271 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -210.583000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.583000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.894327 (E_RNA) where: Base-Base interactions energy: -135.928 where: short stacking energy: -52.928 Base-Backbone interact. energy: -0.656 local terms energy: -74.309644 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -209.286433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.286433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.638205 (E_RNA) where: Base-Base interactions energy: -138.147 where: short stacking energy: -55.017 Base-Backbone interact. energy: -0.583 local terms energy: -70.908278 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -17.693 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -184.464447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.464447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.599509 (E_RNA) where: Base-Base interactions energy: -122.204 where: short stacking energy: -40.909 Base-Backbone interact. energy: -0.261 local terms energy: -63.134287 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -10.651 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: 500 Temperature: 1.285714 Total energy: -187.532182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.532182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.608177 (E_RNA) where: Base-Base interactions energy: -121.494 where: short stacking energy: -47.281 Base-Backbone interact. energy: -0.541 local terms energy: -66.572382 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -11.370 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: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -98.149718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.149718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.351054 (E_RNA) where: Base-Base interactions energy: -61.577 where: short stacking energy: -26.885 Base-Backbone interact. energy: 3.413 local terms energy: -46.354771 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -0.566 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -247.399426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.399426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.723509 (E_RNA) where: Base-Base interactions energy: -158.051 where: short stacking energy: -70.936 Base-Backbone interact. energy: -0.057 local terms energy: -89.616041 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -23.085 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: 3 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -211.333072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.333072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.218157 (E_RNA) where: Base-Base interactions energy: -135.034 where: short stacking energy: -51.586 Base-Backbone interact. energy: -0.467 local terms energy: -77.375573 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -202.817144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.817144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.001178 (E_RNA) where: Base-Base interactions energy: -136.189 where: short stacking energy: -53.815 Base-Backbone interact. energy: -0.515 local terms energy: -66.296283 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -14.242 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: 4 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -212.400756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.400756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.663233 (E_RNA) where: Base-Base interactions energy: -136.617 where: short stacking energy: -51.037 Base-Backbone interact. energy: -1.133 local terms energy: -74.912916 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -20.381 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: 7 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -201.513874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.513874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.820994 (E_RNA) where: Base-Base interactions energy: -133.325 where: short stacking energy: -54.112 Base-Backbone interact. energy: -0.378 local terms energy: -68.117394 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -172.159281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.159281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.346390 (E_RNA) where: Base-Base interactions energy: -110.545 where: short stacking energy: -35.782 Base-Backbone interact. energy: -0.145 local terms energy: -62.655774 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -180.849058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.849058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.407979 (E_RNA) where: Base-Base interactions energy: -117.025 where: short stacking energy: -47.078 Base-Backbone interact. energy: -0.318 local terms energy: -64.065830 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -131.502294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.502294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.816574 (E_RNA) where: Base-Base interactions energy: -93.659 where: short stacking energy: -35.683 Base-Backbone interact. energy: -0.570 local terms energy: -47.994829 where: bonds (distance) C4'-P energy: -8.421 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1637565 moves confirmed later: 1817213 all moves confirmed: 3454778 percent of confirmed moves: 4.318473 current total energy: -196.760826 recalc. total energy: -196.760826 replica 6 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1512206 moves confirmed later: 1636860 all moves confirmed: 3149066 percent of confirmed moves: 3.936332 current total energy: -214.570933 recalc. total energy: -214.570933 replica 4 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1755170 moves confirmed later: 1961689 all moves confirmed: 3716859 percent of confirmed moves: 4.646074 current total energy: -179.924866 recalc. total energy: -179.924866 replica 2 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1688431 moves confirmed later: 1849251 all moves confirmed: 3537682 percent of confirmed moves: 4.422103 current total energy: -152.728592 recalc. total energy: -152.728592 replica 7 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1741560 moves confirmed later: 1929851 all moves confirmed: 3671411 percent of confirmed moves: 4.589264 current total energy: -173.703142 recalc. total energy: -173.703142 replica 8 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1925289 moves confirmed later: 2124967 all moves confirmed: 4050256 percent of confirmed moves: 5.062820 current total energy: -143.843973 recalc. total energy: -143.843973 replica 5 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1589436 moves confirmed later: 1772783 all moves confirmed: 3362219 percent of confirmed moves: 4.202774 current total energy: -169.379655 recalc. total energy: -169.379655 replica 1 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1728206 moves confirmed later: 1896964 all moves confirmed: 3625170 percent of confirmed moves: 4.531462 current total energy: -77.606157 recalc. total energy: -77.606157 out arg RESULTS//1/Two-chained_RNA-04d36f6f_01 Time of doing 800000 iterations: 202.460 seconds