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-06675456/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-06675456/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-06675456/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-06675456/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-06675456/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-06675456/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-06675456/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-06675456/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-06675456/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-06675456/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-06675456/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-06675456/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-06675456/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-06675456/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-06675456/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-06675456/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: 7 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -134.710353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.710353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.983850 (E_RNA) where: Base-Base interactions energy: -93.724 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.225 local terms energy: -44.034663 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -89.565366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.044206 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -13.573 Base-Backbone interact. energy: -0.800 local terms energy: -53.937017 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -5.682 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -175.725814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.725814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959719 (E_RNA) where: Base-Base interactions energy: -110.929 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.189 local terms energy: -71.778878 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -130.708585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.708585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.895974 (E_RNA) where: Base-Base interactions energy: -84.957 where: short stacking energy: -38.154 Base-Backbone interact. energy: 0.463 local terms energy: -61.643290 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 14.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -139.775715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.775715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.847591 (E_RNA) where: Base-Base interactions energy: -87.867 where: short stacking energy: -36.138 Base-Backbone interact. energy: -0.763 local terms energy: -54.695100 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 3.072 (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: 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: 7 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -152.354493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154208 (E_RNA) where: Base-Base interactions energy: -100.801 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.494 local terms energy: -54.900775 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -98.522029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.508215 (E_RNA) where: Base-Base interactions energy: -69.709 where: short stacking energy: -26.621 Base-Backbone interact. energy: 0.619 local terms energy: -41.220803 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -0.920 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -85.614030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.401736 (E_RNA) where: Base-Base interactions energy: -50.237 where: short stacking energy: -11.620 Base-Backbone interact. energy: -0.392 local terms energy: -44.594363 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -175.931940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.931940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.448592 (E_RNA) where: Base-Base interactions energy: -117.993 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.074 local terms energy: -63.052665 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -148.861909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.861909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.876876 (E_RNA) where: Base-Base interactions energy: -101.591 where: short stacking energy: -39.609 Base-Backbone interact. energy: -0.864 local terms energy: -53.869445 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -6.329 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -171.578049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.578049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.971167 (E_RNA) where: Base-Base interactions energy: -114.227 where: short stacking energy: -43.697 Base-Backbone interact. energy: -0.106 local terms energy: -61.023136 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (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: 7 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -180.818099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.530608 (E_RNA) where: Base-Base interactions energy: -129.124 where: short stacking energy: -50.455 Base-Backbone interact. energy: -0.005 local terms energy: -53.676781 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -97.383080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.383080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.008095 (E_RNA) where: Base-Base interactions energy: -50.759 where: short stacking energy: -23.979 Base-Backbone interact. energy: -0.309 local terms energy: -59.395924 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -99.705649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.705649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.026414 (E_RNA) where: Base-Base interactions energy: -61.653 where: short stacking energy: -24.043 Base-Backbone interact. energy: -0.433 local terms energy: -52.864853 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 14.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -102.277090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.277090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.691625 (E_RNA) where: Base-Base interactions energy: -68.188 where: short stacking energy: -20.060 Base-Backbone interact. energy: -0.162 local terms energy: -45.341189 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -0.632 Dist. restrs. and SS energy: 11.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -163.862184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.862184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.908870 (E_RNA) where: Base-Base interactions energy: -110.348 where: short stacking energy: -39.901 Base-Backbone interact. energy: -0.050 local terms energy: -55.379175 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -10.540 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -149.690900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.690900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.310347 (E_RNA) where: Base-Base interactions energy: -106.648 where: short stacking energy: -48.578 Base-Backbone interact. energy: 5.450 local terms energy: -55.351911 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -5.583 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -199.201063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.201063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331128 (E_RNA) where: Base-Base interactions energy: -132.720 where: short stacking energy: -48.546 Base-Backbone interact. energy: -0.281 local terms energy: -66.330460 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 2 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -112.877301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.877301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.169043 (E_RNA) where: Base-Base interactions energy: -67.350 where: short stacking energy: -26.452 Base-Backbone interact. energy: -0.375 local terms energy: -54.695636 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 9.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -119.216242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.216242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.327753 (E_RNA) where: Base-Base interactions energy: -72.000 where: short stacking energy: -26.974 Base-Backbone interact. energy: -0.204 local terms energy: -56.940731 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -96.569115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.569115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.363479 (E_RNA) where: Base-Base interactions energy: -54.986 where: short stacking energy: -21.504 Base-Backbone interact. energy: 1.539 local terms energy: -53.916301 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: 1.417 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -164.703608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.703608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.495085 (E_RNA) where: Base-Base interactions energy: -105.106 where: short stacking energy: -44.364 Base-Backbone interact. energy: -0.085 local terms energy: -64.645251 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.342 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -197.836853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.836853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.052576 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -51.468 Base-Backbone interact. energy: -0.519 local terms energy: -66.916150 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -163.447320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.385639 (E_RNA) where: Base-Base interactions energy: -106.095 where: short stacking energy: -42.230 Base-Backbone interact. energy: -0.158 local terms energy: -62.726532 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -13.615 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.594 (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: 2 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -123.846134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.846134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.772918 (E_RNA) where: Base-Base interactions energy: -72.466 where: short stacking energy: -22.489 Base-Backbone interact. energy: 0.051 local terms energy: -54.950849 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -123.781074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.781074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.969633 (E_RNA) where: Base-Base interactions energy: -59.746 where: short stacking energy: -22.029 Base-Backbone interact. energy: -0.304 local terms energy: -67.919114 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -2.988 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -100.394304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.394304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.904541 (E_RNA) where: Base-Base interactions energy: -60.152 where: short stacking energy: -18.169 Base-Backbone interact. energy: -0.428 local terms energy: -49.167308 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: 2.838 Dist. restrs. and SS energy: 7.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -198.827127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463858 (E_RNA) where: Base-Base interactions energy: -126.014 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.147 local terms energy: -73.834547 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -206.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.734280 (E_RNA) where: Base-Base interactions energy: -137.491 where: short stacking energy: -56.526 Base-Backbone interact. energy: -0.026 local terms energy: -69.217073 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -162.876279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.876279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.883115 (E_RNA) where: Base-Base interactions energy: -111.176 where: short stacking energy: -45.952 Base-Backbone interact. energy: 0.818 local terms energy: -58.419283 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -7.233 tors. eta vs tors. theta energy: -10.039 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.894 (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: 3 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -149.364838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.364838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.190950 (E_RNA) where: Base-Base interactions energy: -101.507 where: short stacking energy: -48.427 Base-Backbone interact. energy: 0.016 local terms energy: -53.538870 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: 0.447 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -150.456389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.456389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.034522 (E_RNA) where: Base-Base interactions energy: -86.879 where: short stacking energy: -22.825 Base-Backbone interact. energy: -0.099 local terms energy: -68.056473 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -123.903007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.903007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.015346 (E_RNA) where: Base-Base interactions energy: -82.771 where: short stacking energy: -17.237 Base-Backbone interact. energy: -0.408 local terms energy: -48.836657 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -3.508 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: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -95.100913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.100913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.994991 (E_RNA) where: Base-Base interactions energy: -54.492 where: short stacking energy: -27.417 Base-Backbone interact. energy: -0.492 local terms energy: -49.759421 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: 1.535 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -212.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.424895 (E_RNA) where: Base-Base interactions energy: -140.498 where: short stacking energy: -63.291 Base-Backbone interact. energy: -0.097 local terms energy: -72.830260 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -195.813655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.813655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.656496 (E_RNA) where: Base-Base interactions energy: -131.503 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.132 local terms energy: -66.021638 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -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: 4 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -162.248781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.248781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.578030 (E_RNA) where: Base-Base interactions energy: -109.840 where: short stacking energy: -38.150 Base-Backbone interact. energy: -0.023 local terms energy: -57.577719 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -159.158970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.158970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.924467 (E_RNA) where: Base-Base interactions energy: -105.654 where: short stacking energy: -36.153 Base-Backbone interact. energy: -0.065 local terms energy: -56.218817 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -1.812 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -127.035319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.035319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.406255 (E_RNA) where: Base-Base interactions energy: -85.737 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.745 local terms energy: -50.534834 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -104.397050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.397050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.983869 (E_RNA) where: Base-Base interactions energy: -69.396 where: short stacking energy: -21.120 Base-Backbone interact. energy: -0.595 local terms energy: -41.993297 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -4.013 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -102.864195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.864195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.454838 (E_RNA) where: Base-Base interactions energy: -56.844 where: short stacking energy: -17.469 Base-Backbone interact. energy: -0.304 local terms energy: -53.307010 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -220.004598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.004598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.793811 (E_RNA) where: Base-Base interactions energy: -148.111 where: short stacking energy: -65.489 Base-Backbone interact. energy: -0.108 local terms energy: -72.574480 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 8 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -173.514619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.514619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.625396 (E_RNA) where: Base-Base interactions energy: -112.925 where: short stacking energy: -37.541 Base-Backbone interact. energy: -0.103 local terms energy: -64.236697 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -153.429062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.429062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.515038 (E_RNA) where: Base-Base interactions energy: -98.969 where: short stacking energy: -40.464 Base-Backbone interact. energy: -0.220 local terms energy: -57.630597 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -9.933 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -132.241001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.241001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.486532 (E_RNA) where: Base-Base interactions energy: -93.023 where: short stacking energy: -28.439 Base-Backbone interact. energy: -0.232 local terms energy: -42.231677 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -6.429 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -4.824 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -122.427530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.427530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.737959 (E_RNA) where: Base-Base interactions energy: -85.952 where: short stacking energy: -30.825 Base-Backbone interact. energy: -0.443 local terms energy: -49.343143 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -10.077 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -2.692 Dist. restrs. and SS energy: 13.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -82.991714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.991714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.167777 (E_RNA) where: Base-Base interactions energy: -51.889 where: short stacking energy: -20.358 Base-Backbone interact. energy: -0.656 local terms energy: -39.622015 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -6.131 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -0.552 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -222.390203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.390203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.763209 (E_RNA) where: Base-Base interactions energy: -148.835 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.052 local terms energy: -73.875435 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 8 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -180.463729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.463729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.354420 (E_RNA) where: Base-Base interactions energy: -113.304 where: short stacking energy: -36.764 Base-Backbone interact. energy: -0.012 local terms energy: -72.004269 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -186.542610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.542610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.967596 (E_RNA) where: Base-Base interactions energy: -125.870 where: short stacking energy: -49.447 Base-Backbone interact. energy: -0.530 local terms energy: -63.379054 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -13.152 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -159.181267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.181267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.305232 (E_RNA) where: Base-Base interactions energy: -109.329 where: short stacking energy: -41.541 Base-Backbone interact. energy: 0.543 local terms energy: -53.519464 where: bonds (distance) C4'-P energy: -10.677 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -153.714388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.714388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.855774 (E_RNA) where: Base-Base interactions energy: -98.815 where: short stacking energy: -34.269 Base-Backbone interact. energy: 0.312 local terms energy: -56.675137 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -142.338518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.338518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.094062 (E_RNA) where: Base-Base interactions energy: -99.096 where: short stacking energy: -41.656 Base-Backbone interact. energy: 1.321 local terms energy: -51.364521 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -9.829 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -61.107260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.107260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.074943 (E_RNA) where: Base-Base interactions energy: -35.128 where: short stacking energy: -11.015 Base-Backbone interact. energy: 0.340 local terms energy: -42.286480 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: 7.258 Dist. restrs. and SS energy: 15.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -225.483436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.483436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.997866 (E_RNA) where: Base-Base interactions energy: -148.634 where: short stacking energy: -64.632 Base-Backbone interact. energy: -0.281 local terms energy: -77.083217 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -188.079443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.079443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.629547 (E_RNA) where: Base-Base interactions energy: -129.632 where: short stacking energy: -45.461 Base-Backbone interact. energy: -0.029 local terms energy: -62.968409 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -10.571 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -10.717 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -202.884568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.884568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.570558 (E_RNA) where: Base-Base interactions energy: -132.549 where: short stacking energy: -47.008 Base-Backbone interact. energy: -0.196 local terms energy: -71.825190 where: bonds (distance) C4'-P energy: -10.275 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -15.185 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -191.835856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.835856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.918008 (E_RNA) where: Base-Base interactions energy: -123.705 where: short stacking energy: -58.647 Base-Backbone interact. energy: 0.316 local terms energy: -71.795557 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -184.171701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.171701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.281387 (E_RNA) where: Base-Base interactions energy: -125.188 where: short stacking energy: -42.977 Base-Backbone interact. energy: -0.462 local terms energy: -59.631110 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -12.079 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -7.566 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: 3 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -154.600383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.600383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.501099 (E_RNA) where: Base-Base interactions energy: -95.829 where: short stacking energy: -40.797 Base-Backbone interact. energy: -0.175 local terms energy: -70.497767 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -11.683 Dist. restrs. and SS energy: 11.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -159.661828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.661828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.447152 (E_RNA) where: Base-Base interactions energy: -103.636 where: short stacking energy: -36.205 Base-Backbone interact. energy: -0.243 local terms energy: -58.567586 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 2.785 (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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -81.108578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.108578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.386077 (E_RNA) where: Base-Base interactions energy: -50.436 where: short stacking energy: -22.821 Base-Backbone interact. energy: -0.172 local terms energy: -40.777574 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -225.913411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.913411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.179760 (E_RNA) where: Base-Base interactions energy: -150.471 where: short stacking energy: -67.873 Base-Backbone interact. energy: 0.606 local terms energy: -79.600584 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -193.244539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.244539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.413783 (E_RNA) where: Base-Base interactions energy: -124.702 where: short stacking energy: -51.704 Base-Backbone interact. energy: -0.009 local terms energy: -72.062293 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -200.282738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.282738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.166037 (E_RNA) where: Base-Base interactions energy: -129.549 where: short stacking energy: -59.693 Base-Backbone interact. energy: 0.737 local terms energy: -72.980261 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -16.699 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -197.212602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.212602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.820072 (E_RNA) where: Base-Base interactions energy: -127.064 where: short stacking energy: -47.905 Base-Backbone interact. energy: -0.262 local terms energy: -74.493998 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 4.607 (S_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: 14 Temperature: 1.157143 Total energy: -193.818347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.818347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.386935 (E_RNA) where: Base-Base interactions energy: -124.646 where: short stacking energy: -45.560 Base-Backbone interact. energy: -0.481 local terms energy: -70.908143 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -162.133048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.133048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.478256 (E_RNA) where: Base-Base interactions energy: -103.313 where: short stacking energy: -32.709 Base-Backbone interact. energy: -0.238 local terms energy: -64.880146 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -11.397 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -10.560 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -141.330046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.330046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.990776 (E_RNA) where: Base-Base interactions energy: -88.042 where: short stacking energy: -36.849 Base-Backbone interact. energy: -0.204 local terms energy: -56.758916 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -9.492 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -64.283151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.753320 (E_RNA) where: Base-Base interactions energy: -36.647 where: short stacking energy: -14.407 Base-Backbone interact. energy: -1.057 local terms energy: -46.697015 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -10.920 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: 2.361 Dist. restrs. and SS energy: 16.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -220.477828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.477828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.805165 (E_RNA) where: Base-Base interactions energy: -148.876 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.081 local terms energy: -75.847913 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -197.340582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.340582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.027798 (E_RNA) where: Base-Base interactions energy: -126.956 where: short stacking energy: -54.461 Base-Backbone interact. energy: -0.081 local terms energy: -75.525079 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -193.046209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.046209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.189118 (E_RNA) where: Base-Base interactions energy: -123.307 where: short stacking energy: -47.983 Base-Backbone interact. energy: -0.058 local terms energy: -73.825773 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -207.519081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.519081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.025383 (E_RNA) where: Base-Base interactions energy: -139.572 where: short stacking energy: -58.166 Base-Backbone interact. energy: -0.658 local terms energy: -68.094477 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -182.120037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.120037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.735991 (E_RNA) where: Base-Base interactions energy: -118.062 where: short stacking energy: -39.667 Base-Backbone interact. energy: 1.206 local terms energy: -69.879773 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -118.333943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.333943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.018742 (E_RNA) where: Base-Base interactions energy: -86.605 where: short stacking energy: -29.056 Base-Backbone interact. energy: 1.639 local terms energy: -41.052742 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -152.420209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.420209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.380387 (E_RNA) where: Base-Base interactions energy: -93.443 where: short stacking energy: -35.712 Base-Backbone interact. energy: -0.181 local terms energy: -63.811297 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -70.051722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.051722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.520953 (E_RNA) where: Base-Base interactions energy: -43.424 where: short stacking energy: -13.110 Base-Backbone interact. energy: -0.313 local terms energy: -42.077599 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -13.047 flat angles C4'-P-C4' energy: -8.579 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -1.274 Dist. restrs. and SS energy: 15.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -219.470377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.470377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.137168 (E_RNA) where: Base-Base interactions energy: -150.731 where: short stacking energy: -71.385 Base-Backbone interact. energy: -0.044 local terms energy: -71.361888 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -218.278042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.278042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.453585 (E_RNA) where: Base-Base interactions energy: -135.516 where: short stacking energy: -59.364 Base-Backbone interact. energy: -0.092 local terms energy: -83.845929 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -18.615 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: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -211.755299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.755299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.082157 (E_RNA) where: Base-Base interactions energy: -135.911 where: short stacking energy: -54.544 Base-Backbone interact. energy: -1.519 local terms energy: -75.427451 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -187.814025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.814025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.795963 (E_RNA) where: Base-Base interactions energy: -123.608 where: short stacking energy: -55.825 Base-Backbone interact. energy: -0.009 local terms energy: -68.178710 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -16.969 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -171.914911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.914911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.658103 (E_RNA) where: Base-Base interactions energy: -111.130 where: short stacking energy: -35.778 Base-Backbone interact. energy: -0.157 local terms energy: -64.370639 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -148.539404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.539404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.599216 (E_RNA) where: Base-Base interactions energy: -95.929 where: short stacking energy: -40.013 Base-Backbone interact. energy: -0.291 local terms energy: -57.379100 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -10.089 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -132.348002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.348002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.810879 (E_RNA) where: Base-Base interactions energy: -85.051 where: short stacking energy: -20.237 Base-Backbone interact. energy: 0.358 local terms energy: -49.118518 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: 0.220 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -74.834994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.834994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.537511 (E_RNA) where: Base-Base interactions energy: -43.430 where: short stacking energy: -18.068 Base-Backbone interact. energy: -0.181 local terms energy: -42.927003 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 11.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -223.693047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.693047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.465189 (E_RNA) where: Base-Base interactions energy: -146.081 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.286 local terms energy: -78.097942 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -16.951 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -220.445135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.445135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.574128 (E_RNA) where: Base-Base interactions energy: -149.700 where: short stacking energy: -59.954 Base-Backbone interact. energy: -0.784 local terms energy: -70.278890 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -13.375 Dist. restrs. and SS energy: 0.129 (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: 1 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -197.490721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.490721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.831702 (E_RNA) where: Base-Base interactions energy: -134.008 where: short stacking energy: -62.121 Base-Backbone interact. energy: 5.425 local terms energy: -70.248219 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 1.341 (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: 8 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -183.548760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.548760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.780446 (E_RNA) where: Base-Base interactions energy: -128.365 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.009 local terms energy: -57.481461 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 2.232 (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: 5 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -173.526929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.526929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.527305 (E_RNA) where: Base-Base interactions energy: -115.169 where: short stacking energy: -36.014 Base-Backbone interact. energy: 0.183 local terms energy: -62.541189 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -160.700721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.700721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.728358 (E_RNA) where: Base-Base interactions energy: -111.608 where: short stacking energy: -53.678 Base-Backbone interact. energy: -0.252 local terms energy: -55.868919 where: bonds (distance) C4'-P energy: -6.302 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 7.028 (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: 3 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -152.068062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.068062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.978567 (E_RNA) where: Base-Base interactions energy: -96.691 where: short stacking energy: -31.171 Base-Backbone interact. energy: -0.133 local terms energy: -58.154934 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -9.624 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: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -114.469270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.469270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.048166 (E_RNA) where: Base-Base interactions energy: -72.013 where: short stacking energy: -20.641 Base-Backbone interact. energy: -0.416 local terms energy: -47.618931 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -10.998 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -1.133 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -240.817870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.817870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.894674 (E_RNA) where: Base-Base interactions energy: -154.775 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.264 local terms energy: -85.855719 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -20.632 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -211.867086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.867086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.916302 (E_RNA) where: Base-Base interactions energy: -144.839 where: short stacking energy: -56.429 Base-Backbone interact. energy: -0.758 local terms energy: -66.406768 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.049 (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: 1 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -198.248139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.248139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.196584 (E_RNA) where: Base-Base interactions energy: -127.198 where: short stacking energy: -56.443 Base-Backbone interact. energy: -0.095 local terms energy: -73.136078 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -166.172484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.172484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.571336 (E_RNA) where: Base-Base interactions energy: -112.171 where: short stacking energy: -42.849 Base-Backbone interact. energy: -0.040 local terms energy: -62.436521 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -164.733157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.733157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.363714 (E_RNA) where: Base-Base interactions energy: -109.589 where: short stacking energy: -36.518 Base-Backbone interact. energy: -0.113 local terms energy: -59.662282 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 4.631 (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: 4 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -167.617670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.617670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.727518 (E_RNA) where: Base-Base interactions energy: -101.193 where: short stacking energy: -39.811 Base-Backbone interact. energy: -0.124 local terms energy: -70.407842 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -147.295851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.295851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.701791 (E_RNA) where: Base-Base interactions energy: -93.134 where: short stacking energy: -28.145 Base-Backbone interact. energy: -0.133 local terms energy: -57.474127 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -8.554 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -110.625130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.625130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.465807 (E_RNA) where: Base-Base interactions energy: -73.179 where: short stacking energy: -27.109 Base-Backbone interact. energy: 4.256 local terms energy: -48.627060 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 0.593 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -236.834966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.834966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.272294 (E_RNA) where: Base-Base interactions energy: -154.648 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.332 local terms energy: -82.292604 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -212.084030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.084030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.254224 (E_RNA) where: Base-Base interactions energy: -144.584 where: short stacking energy: -59.289 Base-Backbone interact. energy: -0.585 local terms energy: -67.084502 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -11.123 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -200.685855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.685855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.783007 (E_RNA) where: Base-Base interactions energy: -131.080 where: short stacking energy: -54.878 Base-Backbone interact. energy: -0.285 local terms energy: -72.418422 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -161.217303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.217303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.173662 (E_RNA) where: Base-Base interactions energy: -104.938 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.248 local terms energy: -59.987043 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 3.956 (S_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: 19 Temperature: 1.157143 Total energy: -178.398658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.398658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.158340 (E_RNA) where: Base-Base interactions energy: -116.733 where: short stacking energy: -41.439 Base-Backbone interact. energy: -0.074 local terms energy: -63.352282 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -3.565 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: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -169.390578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.390578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.622905 (E_RNA) where: Base-Base interactions energy: -111.778 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.410 local terms energy: -58.435817 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -10.225 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -135.581299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.581299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.248813 (E_RNA) where: Base-Base interactions energy: -82.450 where: short stacking energy: -24.815 Base-Backbone interact. energy: -0.158 local terms energy: -54.640849 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 1.668 (S_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: -122.407897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.407897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.387533 (E_RNA) where: Base-Base interactions energy: -76.250 where: short stacking energy: -23.630 Base-Backbone interact. energy: 0.256 local terms energy: -52.392860 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -10.263 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -232.332823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.332823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.478478 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.376 local terms energy: -85.723245 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -230.410940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.410940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.499697 (E_RNA) where: Base-Base interactions energy: -157.148 where: short stacking energy: -68.861 Base-Backbone interact. energy: -0.548 local terms energy: -74.399625 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -190.274960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.274960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.154051 (E_RNA) where: Base-Base interactions energy: -124.500 where: short stacking energy: -45.036 Base-Backbone interact. energy: -0.231 local terms energy: -66.423397 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -174.042026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.042026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.166860 (E_RNA) where: Base-Base interactions energy: -107.850 where: short stacking energy: -38.189 Base-Backbone interact. energy: -0.119 local terms energy: -68.404259 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -147.914216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.914216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.960865 (E_RNA) where: Base-Base interactions energy: -95.489 where: short stacking energy: -35.543 Base-Backbone interact. energy: 1.621 local terms energy: -57.218314 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -174.095269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.095269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.424382 (E_RNA) where: Base-Base interactions energy: -119.746 where: short stacking energy: -42.928 Base-Backbone interact. energy: -0.257 local terms energy: -56.421630 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -6.810 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -141.106874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.106874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.186597 (E_RNA) where: Base-Base interactions energy: -98.550 where: short stacking energy: -25.794 Base-Backbone interact. energy: -0.145 local terms energy: -44.491149 where: bonds (distance) C4'-P energy: -3.500 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -6.586 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: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -128.729817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.729817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.303955 (E_RNA) where: Base-Base interactions energy: -97.921 where: short stacking energy: -23.314 Base-Backbone interact. energy: -0.198 local terms energy: -35.601078 where: bonds (distance) C4'-P energy: -10.964 bonds (distance) P-C4' energy: -12.900 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -0.947 tors. eta vs tors. theta energy: 0.540 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -236.858524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.858524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.132001 (E_RNA) where: Base-Base interactions energy: -153.743 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.340 local terms energy: -83.155781 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -227.107050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.107050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.525862 (E_RNA) where: Base-Base interactions energy: -149.356 where: short stacking energy: -65.161 Base-Backbone interact. energy: -0.620 local terms energy: -77.549846 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -12.961 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: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -194.074711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.074711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.672288 (E_RNA) where: Base-Base interactions energy: -122.778 where: short stacking energy: -50.439 Base-Backbone interact. energy: -0.338 local terms energy: -72.860577 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -173.910893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.910893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.275211 (E_RNA) where: Base-Base interactions energy: -119.810 where: short stacking energy: -39.984 Base-Backbone interact. energy: -0.114 local terms energy: -59.026541 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -159.688642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.688642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.451837 (E_RNA) where: Base-Base interactions energy: -96.827 where: short stacking energy: -38.792 Base-Backbone interact. energy: -0.127 local terms energy: -64.785332 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -166.457433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.457433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.079145 (E_RNA) where: Base-Base interactions energy: -117.024 where: short stacking energy: -38.440 Base-Backbone interact. energy: 0.809 local terms energy: -52.712262 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -160.755248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.755248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.112287 (E_RNA) where: Base-Base interactions energy: -110.040 where: short stacking energy: -41.968 Base-Backbone interact. energy: -0.628 local terms energy: -52.879288 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -86.701515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.701515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.015597 (E_RNA) where: Base-Base interactions energy: -65.395 where: short stacking energy: -20.357 Base-Backbone interact. energy: 2.832 local terms energy: -37.452666 where: bonds (distance) C4'-P energy: -8.615 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: 5.656 Dist. restrs. and SS energy: 13.314 (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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -231.427755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.427755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.820017 (E_RNA) where: Base-Base interactions energy: -156.737 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.448 local terms energy: -74.634973 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -210.267867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.267867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.563580 (E_RNA) where: Base-Base interactions energy: -135.516 where: short stacking energy: -53.744 Base-Backbone interact. energy: 1.385 local terms energy: -76.432437 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -172.734005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.734005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.703136 (E_RNA) where: Base-Base interactions energy: -116.289 where: short stacking energy: -48.576 Base-Backbone interact. energy: -0.128 local terms energy: -62.805010 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -199.350564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.350564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.457284 (E_RNA) where: Base-Base interactions energy: -131.224 where: short stacking energy: -57.417 Base-Backbone interact. energy: -0.155 local terms energy: -68.904386 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -158.885568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.885568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.604786 (E_RNA) where: Base-Base interactions energy: -110.245 where: short stacking energy: -43.926 Base-Backbone interact. energy: -0.243 local terms energy: -55.706452 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -7.965 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -160.182973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.182973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.622126 (E_RNA) where: Base-Base interactions energy: -108.814 where: short stacking energy: -43.265 Base-Backbone interact. energy: 2.402 local terms energy: -55.210134 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -8.824 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -11.549 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -166.901454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.901454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.654223 (E_RNA) where: Base-Base interactions energy: -113.191 where: short stacking energy: -41.359 Base-Backbone interact. energy: -0.068 local terms energy: -57.395117 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -9.062 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -92.008189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.008189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.715134 (E_RNA) where: Base-Base interactions energy: -52.228 where: short stacking energy: -21.127 Base-Backbone interact. energy: -2.825 local terms energy: -46.661898 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: 2.267 Dist. restrs. and SS energy: 9.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -230.557347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.557347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.925570 (E_RNA) where: Base-Base interactions energy: -150.089 where: short stacking energy: -62.198 Base-Backbone interact. energy: -0.448 local terms energy: -80.484336 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -222.209738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.209738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.305561 (E_RNA) where: Base-Base interactions energy: -144.825 where: short stacking energy: -61.062 Base-Backbone interact. energy: -0.722 local terms energy: -77.271229 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -14.901 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -190.576667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.576667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.844200 (E_RNA) where: Base-Base interactions energy: -127.749 where: short stacking energy: -45.040 Base-Backbone interact. energy: -0.287 local terms energy: -66.808044 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -210.343382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.343382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.406489 (E_RNA) where: Base-Base interactions energy: -148.114 where: short stacking energy: -61.752 Base-Backbone interact. energy: -0.114 local terms energy: -62.406734 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -167.588608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.588608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.648248 (E_RNA) where: Base-Base interactions energy: -116.408 where: short stacking energy: -49.856 Base-Backbone interact. energy: -0.165 local terms energy: -55.040447 where: bonds (distance) C4'-P energy: -3.629 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -154.514306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.514306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.179336 (E_RNA) where: Base-Base interactions energy: -102.242 where: short stacking energy: -44.650 Base-Backbone interact. energy: -0.026 local terms energy: -58.619141 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -133.803084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.803084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.386858 (E_RNA) where: Base-Base interactions energy: -87.854 where: short stacking energy: -29.014 Base-Backbone interact. energy: -0.297 local terms energy: -49.433899 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -4.397 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -98.638313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.638313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.416360 (E_RNA) where: Base-Base interactions energy: -55.277 where: short stacking energy: -17.097 Base-Backbone interact. energy: -0.068 local terms energy: -52.071390 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 8.778 (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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -236.949809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.949809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.162737 (E_RNA) where: Base-Base interactions energy: -155.176 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.596 local terms energy: -81.390638 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -19.279 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: 6 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -221.611241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.611241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.744179 (E_RNA) where: Base-Base interactions energy: -144.740 where: short stacking energy: -60.176 Base-Backbone interact. energy: -1.219 local terms energy: -75.785767 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -216.873400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.873400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.973155 (E_RNA) where: Base-Base interactions energy: -138.048 where: short stacking energy: -49.103 Base-Backbone interact. energy: -0.318 local terms energy: -79.914806 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -184.520708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.520708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.892349 (E_RNA) where: Base-Base interactions energy: -123.962 where: short stacking energy: -39.749 Base-Backbone interact. energy: -0.339 local terms energy: -64.592316 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -176.457430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.457430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.349407 (E_RNA) where: Base-Base interactions energy: -111.832 where: short stacking energy: -40.393 Base-Backbone interact. energy: -0.162 local terms energy: -67.947182 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -10.280 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -169.905008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.905008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.415722 (E_RNA) where: Base-Base interactions energy: -109.755 where: short stacking energy: -38.591 Base-Backbone interact. energy: -0.265 local terms energy: -63.226461 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -10.751 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -132.178547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.178547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.925733 (E_RNA) where: Base-Base interactions energy: -90.833 where: short stacking energy: -36.110 Base-Backbone interact. energy: -0.449 local terms energy: -47.644336 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -9.787 flat angles P-C4'-P energy: -1.418 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -122.300428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.300428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.460875 (E_RNA) where: Base-Base interactions energy: -69.367 where: short stacking energy: -33.998 Base-Backbone interact. energy: -0.329 local terms energy: -57.764921 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -231.134545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.134545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.337237 (E_RNA) where: Base-Base interactions energy: -152.548 where: short stacking energy: -66.172 Base-Backbone interact. energy: 0.107 local terms energy: -79.155270 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.203 (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: 1 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -215.209592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.209592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.618667 (E_RNA) where: Base-Base interactions energy: -145.012 where: short stacking energy: -61.216 Base-Backbone interact. energy: -0.064 local terms energy: -70.541835 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -209.551226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.551226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.221564 (E_RNA) where: Base-Base interactions energy: -135.927 where: short stacking energy: -57.467 Base-Backbone interact. energy: -0.753 local terms energy: -74.218724 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -173.029825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.029825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.360143 (E_RNA) where: Base-Base interactions energy: -109.918 where: short stacking energy: -47.202 Base-Backbone interact. energy: -0.155 local terms energy: -65.286824 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -11.666 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 2.330 (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: 5 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -174.699124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.699124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.961329 (E_RNA) where: Base-Base interactions energy: -113.677 where: short stacking energy: -33.378 Base-Backbone interact. energy: -0.121 local terms energy: -65.163116 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -188.045610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.045610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.521613 (E_RNA) where: Base-Base interactions energy: -123.011 where: short stacking energy: -43.364 Base-Backbone interact. energy: -0.327 local terms energy: -65.718116 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -132.919416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.919416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.867888 (E_RNA) where: Base-Base interactions energy: -83.610 where: short stacking energy: -25.575 Base-Backbone interact. energy: -0.720 local terms energy: -54.538318 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -4.625 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -120.692331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.692331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.978980 (E_RNA) where: Base-Base interactions energy: -77.823 where: short stacking energy: -32.647 Base-Backbone interact. energy: 2.010 local terms energy: -55.165522 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -10.073 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 10.287 (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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -224.540044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.540044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.102253 (E_RNA) where: Base-Base interactions energy: -152.682 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.049 local terms energy: -72.491299 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -229.480044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.480044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.627274 (E_RNA) where: Base-Base interactions energy: -152.274 where: short stacking energy: -66.597 Base-Backbone interact. energy: -0.440 local terms energy: -78.450889 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -219.320422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.320422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.667388 (E_RNA) where: Base-Base interactions energy: -141.185 where: short stacking energy: -59.618 Base-Backbone interact. energy: -1.003 local terms energy: -77.479467 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -191.034817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.034817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.940866 (E_RNA) where: Base-Base interactions energy: -119.937 where: short stacking energy: -48.542 Base-Backbone interact. energy: -0.074 local terms energy: -75.930133 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 4.906 (S_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: 26 Temperature: 1.157143 Total energy: -187.162993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.162993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.206074 (E_RNA) where: Base-Base interactions energy: -119.774 where: short stacking energy: -44.895 Base-Backbone interact. energy: -0.487 local terms energy: -66.945239 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -10.262 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -168.542875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.542875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.414557 (E_RNA) where: Base-Base interactions energy: -112.138 where: short stacking energy: -40.310 Base-Backbone interact. energy: -0.196 local terms energy: -59.080305 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 2.872 (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: 3 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -129.056784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.056784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.751209 (E_RNA) where: Base-Base interactions energy: -81.386 where: short stacking energy: -39.631 Base-Backbone interact. energy: -0.300 local terms energy: -56.065094 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -6.765 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -9.346 Dist. restrs. and SS energy: 8.694 (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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -126.108553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.108553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.875305 (E_RNA) where: Base-Base interactions energy: -85.804 where: short stacking energy: -37.914 Base-Backbone interact. energy: -0.300 local terms energy: -55.771980 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 15.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -221.009018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.009018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.746947 (E_RNA) where: Base-Base interactions energy: -144.406 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.433 local terms energy: -78.827646 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -14.453 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -218.543639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.543639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.322988 (E_RNA) where: Base-Base interactions energy: -148.701 where: short stacking energy: -62.962 Base-Backbone interact. energy: -1.080 local terms energy: -69.626750 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -227.694961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.694961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.913181 (E_RNA) where: Base-Base interactions energy: -144.045 where: short stacking energy: -63.830 Base-Backbone interact. energy: -0.402 local terms energy: -83.863040 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -195.866255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.866255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.590923 (E_RNA) where: Base-Base interactions energy: -134.497 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.394 local terms energy: -61.754302 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -179.228369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.228369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.795602 (E_RNA) where: Base-Base interactions energy: -118.202 where: short stacking energy: -43.479 Base-Backbone interact. energy: -0.090 local terms energy: -64.503623 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -14.202 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: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -176.904336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.904336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.040792 (E_RNA) where: Base-Base interactions energy: -118.228 where: short stacking energy: -37.048 Base-Backbone interact. energy: -0.245 local terms energy: -60.567706 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -142.225053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.225053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.519222 (E_RNA) where: Base-Base interactions energy: -96.016 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.300 local terms energy: -54.203016 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 8.294 (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: 27 Temperature: 1.350000 Total energy: -127.181276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.181276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.992218 (E_RNA) where: Base-Base interactions energy: -76.451 where: short stacking energy: -34.079 Base-Backbone interact. energy: -0.468 local terms energy: -58.072682 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -4.895 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: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -221.866688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.866688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.183280 (E_RNA) where: Base-Base interactions energy: -151.566 where: short stacking energy: -63.602 Base-Backbone interact. energy: -1.067 local terms energy: -69.550382 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -214.570769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.570769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772045 (E_RNA) where: Base-Base interactions energy: -134.745 where: short stacking energy: -50.366 Base-Backbone interact. energy: -0.379 local terms energy: -79.923800 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -212.579759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.579759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.579759 (E_RNA) where: Base-Base interactions energy: -142.522 where: short stacking energy: -55.425 Base-Backbone interact. energy: -0.349 local terms energy: -69.708098 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -223.024813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.024813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.479123 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -61.139 Base-Backbone interact. energy: -0.808 local terms energy: -75.435708 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -182.087787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.087787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.508555 (E_RNA) where: Base-Base interactions energy: -114.869 where: short stacking energy: -45.521 Base-Backbone interact. energy: -0.059 local terms energy: -72.046225 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.465 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -178.310265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.310265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.514307 (E_RNA) where: Base-Base interactions energy: -114.319 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.215 local terms energy: -66.212352 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -9.049 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -152.128378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.128378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.959492 (E_RNA) where: Base-Base interactions energy: -95.157 where: short stacking energy: -43.885 Base-Backbone interact. energy: -0.403 local terms energy: -60.918990 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -8.080 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -129.196979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.196979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.952680 (E_RNA) where: Base-Base interactions energy: -83.914 where: short stacking energy: -22.986 Base-Backbone interact. energy: -0.391 local terms energy: -50.647687 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -0.868 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -225.427884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.427884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.495157 (E_RNA) where: Base-Base interactions energy: -149.009 where: short stacking energy: -61.831 Base-Backbone interact. energy: -1.011 local terms energy: -75.832979 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -217.974015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.974015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.324761 (E_RNA) where: Base-Base interactions energy: -143.533 where: short stacking energy: -58.600 Base-Backbone interact. energy: 1.310 local terms energy: -76.681262 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -208.073348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.073348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.241166 (E_RNA) where: Base-Base interactions energy: -145.768 where: short stacking energy: -65.469 Base-Backbone interact. energy: -0.215 local terms energy: -62.258236 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -216.424817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.424817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.286765 (E_RNA) where: Base-Base interactions energy: -146.926 where: short stacking energy: -70.048 Base-Backbone interact. energy: -0.315 local terms energy: -71.917527 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -164.545974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.545974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.562025 (E_RNA) where: Base-Base interactions energy: -111.188 where: short stacking energy: -42.715 Base-Backbone interact. energy: -0.362 local terms energy: -58.145610 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -169.648938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.648938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.304190 (E_RNA) where: Base-Base interactions energy: -121.015 where: short stacking energy: -50.117 Base-Backbone interact. energy: -0.195 local terms energy: -53.296511 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -12.603 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -161.149328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.149328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.210323 (E_RNA) where: Base-Base interactions energy: -103.543 where: short stacking energy: -41.104 Base-Backbone interact. energy: -0.128 local terms energy: -60.538829 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -106.557624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.557624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.165974 (E_RNA) where: Base-Base interactions energy: -72.953 where: short stacking energy: -33.715 Base-Backbone interact. energy: 1.261 local terms energy: -45.473971 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -12.396 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 10.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -228.552997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.552997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.827472 (E_RNA) where: Base-Base interactions energy: -150.587 where: short stacking energy: -64.319 Base-Backbone interact. energy: -1.343 local terms energy: -76.897468 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -211.635483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.635483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.797643 (E_RNA) where: Base-Base interactions energy: -141.896 where: short stacking energy: -59.928 Base-Backbone interact. energy: -0.464 local terms energy: -70.461583 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -218.031589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.031589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.575985 (E_RNA) where: Base-Base interactions energy: -147.141 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.201 local terms energy: -72.492880 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -16.917 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -186.843610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.843610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.145438 (E_RNA) where: Base-Base interactions energy: -129.238 where: short stacking energy: -49.067 Base-Backbone interact. energy: 0.048 local terms energy: -58.954874 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -172.633994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.633994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.733796 (E_RNA) where: Base-Base interactions energy: -110.416 where: short stacking energy: -44.570 Base-Backbone interact. energy: -0.028 local terms energy: -66.429147 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -9.117 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -14.000 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -172.087163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.087163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.660046 (E_RNA) where: Base-Base interactions energy: -109.352 where: short stacking energy: -41.805 Base-Backbone interact. energy: -0.236 local terms energy: -67.205695 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -144.133920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.133920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.503914 (E_RNA) where: Base-Base interactions energy: -83.568 where: short stacking energy: -39.105 Base-Backbone interact. energy: 1.958 local terms energy: -70.894499 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -103.751956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.751956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.669381 (E_RNA) where: Base-Base interactions energy: -67.380 where: short stacking energy: -27.704 Base-Backbone interact. energy: -0.624 local terms energy: -44.665405 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -6.279 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -228.015738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.015738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.027615 (E_RNA) where: Base-Base interactions energy: -155.365 where: short stacking energy: -67.661 Base-Backbone interact. energy: -1.223 local terms energy: -71.937369 where: bonds (distance) C4'-P energy: -11.848 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -228.528818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.528818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.680960 (E_RNA) where: Base-Base interactions energy: -148.892 where: short stacking energy: -64.332 Base-Backbone interact. energy: -0.292 local terms energy: -80.176860 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -204.038954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.038954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.319847 (E_RNA) where: Base-Base interactions energy: -130.484 where: short stacking energy: -51.997 Base-Backbone interact. energy: -0.384 local terms energy: -74.243972 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -196.395224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.395224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.958467 (E_RNA) where: Base-Base interactions energy: -133.338 where: short stacking energy: -51.893 Base-Backbone interact. energy: 0.807 local terms energy: -64.427342 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -9.356 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -10.688 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -149.243153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.243153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.315484 (E_RNA) where: Base-Base interactions energy: -99.820 where: short stacking energy: -43.769 Base-Backbone interact. energy: 1.525 local terms energy: -55.019804 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -170.051134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.051134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.549927 (E_RNA) where: Base-Base interactions energy: -113.067 where: short stacking energy: -36.725 Base-Backbone interact. energy: -0.179 local terms energy: -58.303828 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -144.934489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.934489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.835588 (E_RNA) where: Base-Base interactions energy: -99.818 where: short stacking energy: -35.985 Base-Backbone interact. energy: 1.781 local terms energy: -49.798620 where: bonds (distance) C4'-P energy: -10.876 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -2.106 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -113.462314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.462314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.927277 (E_RNA) where: Base-Base interactions energy: -78.211 where: short stacking energy: -26.584 Base-Backbone interact. energy: -0.030 local terms energy: -44.204266 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -230.017942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.017942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.472845 (E_RNA) where: Base-Base interactions energy: -149.227 where: short stacking energy: -62.300 Base-Backbone interact. energy: -0.380 local terms energy: -81.518526 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.455 (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: 6 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -219.500171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.500171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.500171 (E_RNA) where: Base-Base interactions energy: -153.710 where: short stacking energy: -61.293 Base-Backbone interact. energy: -1.123 local terms energy: -64.667671 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -204.695231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.695231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.136152 (E_RNA) where: Base-Base interactions energy: -134.071 where: short stacking energy: -58.764 Base-Backbone interact. energy: 0.443 local terms energy: -72.508957 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -202.824976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.824976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.993199 (E_RNA) where: Base-Base interactions energy: -129.322 where: short stacking energy: -49.154 Base-Backbone interact. energy: -0.524 local terms energy: -73.147518 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -9.860 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -168.658239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.658239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.860006 (E_RNA) where: Base-Base interactions energy: -108.061 where: short stacking energy: -49.183 Base-Backbone interact. energy: -0.176 local terms energy: -64.623026 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -164.034221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.034221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.200391 (E_RNA) where: Base-Base interactions energy: -109.695 where: short stacking energy: -39.422 Base-Backbone interact. energy: -0.121 local terms energy: -57.595749 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -129.985889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.985889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.071757 (E_RNA) where: Base-Base interactions energy: -76.482 where: short stacking energy: -25.974 Base-Backbone interact. energy: -0.290 local terms energy: -61.448646 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -4.042 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -141.604756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.604756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.345120 (E_RNA) where: Base-Base interactions energy: -89.992 where: short stacking energy: -36.958 Base-Backbone interact. energy: -0.208 local terms energy: -58.421825 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -10.769 flat angles P-C4'-P energy: -0.960 tors. eta vs tors. theta energy: -12.397 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -242.533818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.533818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.660431 (E_RNA) where: Base-Base interactions energy: -156.572 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.358 local terms energy: -85.730959 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -217.898966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.898966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.422096 (E_RNA) where: Base-Base interactions energy: -138.020 where: short stacking energy: -61.897 Base-Backbone interact. energy: -0.469 local terms energy: -79.933048 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -15.551 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: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -216.381879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.381879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.820013 (E_RNA) where: Base-Base interactions energy: -140.870 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.570 local terms energy: -75.380803 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -10.748 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -198.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.000996 (E_RNA) where: Base-Base interactions energy: -129.952 where: short stacking energy: -49.492 Base-Backbone interact. energy: -0.641 local terms energy: -70.989022 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -166.886785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.886785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.606677 (E_RNA) where: Base-Base interactions energy: -107.284 where: short stacking energy: -33.693 Base-Backbone interact. energy: -0.418 local terms energy: -64.904512 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 5.720 (S_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: 33 Temperature: 1.221429 Total energy: -172.521517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.521517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.166317 (E_RNA) where: Base-Base interactions energy: -113.367 where: short stacking energy: -50.538 Base-Backbone interact. energy: 0.201 local terms energy: -63.430868 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -6.782 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -125.928359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.928359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.874677 (E_RNA) where: Base-Base interactions energy: -80.275 where: short stacking energy: -26.615 Base-Backbone interact. energy: -0.148 local terms energy: -53.003410 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -4.438 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -97.101027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.101027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.643828 (E_RNA) where: Base-Base interactions energy: -62.808 where: short stacking energy: -34.885 Base-Backbone interact. energy: -0.322 local terms energy: -39.513957 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -1.084 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -235.013549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.013549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.535000 (E_RNA) where: Base-Base interactions energy: -153.152 where: short stacking energy: -69.620 Base-Backbone interact. energy: -0.611 local terms energy: -83.009922 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -224.330999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.330999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.619248 (E_RNA) where: Base-Base interactions energy: -147.855 where: short stacking energy: -61.366 Base-Backbone interact. energy: 0.996 local terms energy: -77.759491 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -202.365178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.365178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.557919 (E_RNA) where: Base-Base interactions energy: -137.018 where: short stacking energy: -56.701 Base-Backbone interact. energy: -1.080 local terms energy: -65.218472 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -200.478218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.478218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.580057 (E_RNA) where: Base-Base interactions energy: -133.271 where: short stacking energy: -53.145 Base-Backbone interact. energy: -0.706 local terms energy: -67.301296 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -15.138 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -167.925715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.925715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.596794 (E_RNA) where: Base-Base interactions energy: -126.724 where: short stacking energy: -54.921 Base-Backbone interact. energy: -0.142 local terms energy: -46.790478 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -1.312 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -155.942125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.942125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.052406 (E_RNA) where: Base-Base interactions energy: -97.796 where: short stacking energy: -33.494 Base-Backbone interact. energy: 1.442 local terms energy: -64.698771 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -11.037 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -131.043907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.043907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.414241 (E_RNA) where: Base-Base interactions energy: -81.004 where: short stacking energy: -34.915 Base-Backbone interact. energy: -0.316 local terms energy: -56.094181 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -10.395 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -5.194 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -106.977655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.977655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.486883 (E_RNA) where: Base-Base interactions energy: -60.077 where: short stacking energy: -17.552 Base-Backbone interact. energy: -0.311 local terms energy: -52.099170 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -6.650 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 5.509 (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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -236.798083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.798083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.903955 (E_RNA) where: Base-Base interactions energy: -163.387 where: short stacking energy: -73.457 Base-Backbone interact. energy: -0.261 local terms energy: -73.545736 where: bonds (distance) C4'-P energy: -7.341 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -23.430 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -210.843567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.843567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.094710 (E_RNA) where: Base-Base interactions energy: -137.989 where: short stacking energy: -50.749 Base-Backbone interact. energy: -0.813 local terms energy: -72.293027 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -213.258250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.258250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.040423 (E_RNA) where: Base-Base interactions energy: -142.502 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.175 local terms energy: -71.363233 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -13.974 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -203.011683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.011683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.464029 (E_RNA) where: Base-Base interactions energy: -125.639 where: short stacking energy: -49.276 Base-Backbone interact. energy: -0.359 local terms energy: -78.367731 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -166.996913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.996913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.820945 (E_RNA) where: Base-Base interactions energy: -106.582 where: short stacking energy: -37.140 Base-Backbone interact. energy: -0.120 local terms energy: -61.119542 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -137.626461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.626461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.840892 (E_RNA) where: Base-Base interactions energy: -81.460 where: short stacking energy: -26.012 Base-Backbone interact. energy: -0.534 local terms energy: -65.846857 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 10.214 (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: 3 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -168.733562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.733562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.274157 (E_RNA) where: Base-Base interactions energy: -106.233 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.232 local terms energy: -64.809105 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -15.310 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -119.879479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.879479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.527943 (E_RNA) where: Base-Base interactions energy: -79.021 where: short stacking energy: -23.211 Base-Backbone interact. energy: -0.477 local terms energy: -45.030046 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: 1.143 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 4.648 (S_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: 36 Temperature: 0.900000 Total energy: -240.007228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.007228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.327524 (E_RNA) where: Base-Base interactions energy: -155.542 where: short stacking energy: -72.115 Base-Backbone interact. energy: -0.553 local terms energy: -86.099068 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -211.359624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.359624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.463427 (E_RNA) where: Base-Base interactions energy: -133.018 where: short stacking energy: -48.634 Base-Backbone interact. energy: -0.944 local terms energy: -77.647567 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -200.493727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.493727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.652115 (E_RNA) where: Base-Base interactions energy: -132.617 where: short stacking energy: -50.834 Base-Backbone interact. energy: -0.530 local terms energy: -67.505281 where: bonds (distance) C4'-P energy: -9.497 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -211.752320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.752320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.916739 (E_RNA) where: Base-Base interactions energy: -142.891 where: short stacking energy: -58.479 Base-Backbone interact. energy: 1.023 local terms energy: -70.048601 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -164.618911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.618911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.339058 (E_RNA) where: Base-Base interactions energy: -99.406 where: short stacking energy: -41.626 Base-Backbone interact. energy: -1.093 local terms energy: -66.906919 where: bonds (distance) C4'-P energy: -9.623 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -141.814645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.814645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.769916 (E_RNA) where: Base-Base interactions energy: -92.736 where: short stacking energy: -50.208 Base-Backbone interact. energy: -1.004 local terms energy: -61.442613 where: bonds (distance) C4'-P energy: -9.143 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 11.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -154.826502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.826502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.422677 (E_RNA) where: Base-Base interactions energy: -98.523 where: short stacking energy: -30.222 Base-Backbone interact. energy: -0.153 local terms energy: -57.728525 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -123.558265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.558265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.110592 (E_RNA) where: Base-Base interactions energy: -76.152 where: short stacking energy: -30.146 Base-Backbone interact. energy: -0.387 local terms energy: -53.571230 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -9.349 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 6.552 (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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -236.789374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.789374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.419775 (E_RNA) where: Base-Base interactions energy: -156.336 where: short stacking energy: -71.397 Base-Backbone interact. energy: -0.410 local terms energy: -80.737728 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -204.381972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.381972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.475255 (E_RNA) where: Base-Base interactions energy: -137.281 where: short stacking energy: -49.850 Base-Backbone interact. energy: -0.505 local terms energy: -67.019321 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -195.528233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.528233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.673067 (E_RNA) where: Base-Base interactions energy: -128.750 where: short stacking energy: -45.272 Base-Backbone interact. energy: -0.006 local terms energy: -67.917374 where: bonds (distance) C4'-P energy: -7.073 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -199.067899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.067899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.319724 (E_RNA) where: Base-Base interactions energy: -136.417 where: short stacking energy: -54.487 Base-Backbone interact. energy: -0.332 local terms energy: -62.570423 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -13.848 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: 8 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -160.090289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.090289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.739240 (E_RNA) where: Base-Base interactions energy: -110.884 where: short stacking energy: -41.943 Base-Backbone interact. energy: -0.237 local terms energy: -53.477372 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -158.454289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.454289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.553870 (E_RNA) where: Base-Base interactions energy: -99.793 where: short stacking energy: -41.472 Base-Backbone interact. energy: -0.203 local terms energy: -62.921744 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -131.832562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.832562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.159912 (E_RNA) where: Base-Base interactions energy: -83.531 where: short stacking energy: -38.778 Base-Backbone interact. energy: -0.182 local terms energy: -58.714717 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -11.784 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -8.600 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -122.127443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.127443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.087860 (E_RNA) where: Base-Base interactions energy: -79.028 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.648 local terms energy: -46.411367 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -1.550 tors. eta vs tors. theta energy: -3.493 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -243.300796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.300796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.691617 (E_RNA) where: Base-Base interactions energy: -159.530 where: short stacking energy: -77.086 Base-Backbone interact. energy: 1.023 local terms energy: -85.184844 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -216.745290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.745290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.334538 (E_RNA) where: Base-Base interactions energy: -142.872 where: short stacking energy: -54.958 Base-Backbone interact. energy: -0.653 local terms energy: -73.809590 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -15.231 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: 3, replica: 6 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -202.591388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.591388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.218821 (E_RNA) where: Base-Base interactions energy: -137.327 where: short stacking energy: -49.332 Base-Backbone interact. energy: -1.190 local terms energy: -64.701227 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -9.672 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -196.039489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.039489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.366462 (E_RNA) where: Base-Base interactions energy: -134.788 where: short stacking energy: -57.001 Base-Backbone interact. energy: -0.449 local terms energy: -61.129303 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -8.995 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -13.866 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -133.292139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.292139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.272303 (E_RNA) where: Base-Base interactions energy: -81.999 where: short stacking energy: -32.322 Base-Backbone interact. energy: 0.510 local terms energy: -56.658104 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -6.089 tors. eta vs tors. theta energy: -4.918 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -176.188594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.188594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.556484 (E_RNA) where: Base-Base interactions energy: -112.850 where: short stacking energy: -45.026 Base-Backbone interact. energy: -0.096 local terms energy: -69.725116 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -136.167440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.167440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.863924 (E_RNA) where: Base-Base interactions energy: -79.699 where: short stacking energy: -33.095 Base-Backbone interact. energy: -0.963 local terms energy: -59.201338 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 3.696 (S_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: -148.451437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.451437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.322742 (E_RNA) where: Base-Base interactions energy: -97.996 where: short stacking energy: -42.052 Base-Backbone interact. energy: -0.793 local terms energy: -57.532973 where: bonds (distance) C4'-P energy: -10.684 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -230.029036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.029036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.925972 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -65.806 Base-Backbone interact. energy: 1.764 local terms energy: -85.815159 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 0.897 (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: 1 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -217.344996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.344996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.016152 (E_RNA) where: Base-Base interactions energy: -142.281 where: short stacking energy: -57.816 Base-Backbone interact. energy: -0.634 local terms energy: -75.241495 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -194.763683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.763683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.148969 (E_RNA) where: Base-Base interactions energy: -132.781 where: short stacking energy: -50.066 Base-Backbone interact. energy: -0.590 local terms energy: -62.316793 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -11.904 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -204.315190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.315190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.406867 (E_RNA) where: Base-Base interactions energy: -138.183 where: short stacking energy: -59.372 Base-Backbone interact. energy: -0.495 local terms energy: -65.728917 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -145.031284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.031284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.615015 (E_RNA) where: Base-Base interactions energy: -97.550 where: short stacking energy: -44.672 Base-Backbone interact. energy: -0.461 local terms energy: -59.968226 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 12.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -185.485022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.485022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.135663 (E_RNA) where: Base-Base interactions energy: -123.831 where: short stacking energy: -45.771 Base-Backbone interact. energy: 2.911 local terms energy: -70.174196 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.959 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -129.382671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.382671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.777301 (E_RNA) where: Base-Base interactions energy: -83.599 where: short stacking energy: -28.759 Base-Backbone interact. energy: -0.586 local terms energy: -51.592793 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -11.143 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -140.052395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.052395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.564173 (E_RNA) where: Base-Base interactions energy: -92.863 where: short stacking energy: -39.033 Base-Backbone interact. energy: 1.855 local terms energy: -57.781493 where: bonds (distance) C4'-P energy: -9.227 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -220.399365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.399365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.417284 (E_RNA) where: Base-Base interactions energy: -144.594 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.749 local terms energy: -75.421999 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -224.850429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.850429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.633043 (E_RNA) where: Base-Base interactions energy: -141.801 where: short stacking energy: -66.039 Base-Backbone interact. energy: -0.493 local terms energy: -84.051612 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -213.132258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.132258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.507412 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -62.579 Base-Backbone interact. energy: -0.650 local terms energy: -65.532358 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -207.817609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.817609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.849093 (E_RNA) where: Base-Base interactions energy: -134.710 where: short stacking energy: -52.728 Base-Backbone interact. energy: -1.080 local terms energy: -72.058528 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -183.003753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.003753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.545349 (E_RNA) where: Base-Base interactions energy: -128.896 where: short stacking energy: -49.688 Base-Backbone interact. energy: -0.229 local terms energy: -60.483854 where: bonds (distance) C4'-P energy: -7.086 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -132.401744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.401744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.381876 (E_RNA) where: Base-Base interactions energy: -89.495 where: short stacking energy: -31.592 Base-Backbone interact. energy: -0.907 local terms energy: -48.245058 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -137.793249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.793249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.080698 (E_RNA) where: Base-Base interactions energy: -95.753 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.685 local terms energy: -53.068321 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -4.343 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -113.784218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.784218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.869800 (E_RNA) where: Base-Base interactions energy: -82.946 where: short stacking energy: -28.357 Base-Backbone interact. energy: -0.336 local terms energy: -42.612381 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: 4.098 Dist. restrs. and SS energy: 12.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -221.708180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.708180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.140117 (E_RNA) where: Base-Base interactions energy: -141.167 where: short stacking energy: -60.078 Base-Backbone interact. energy: -0.601 local terms energy: -80.716041 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -227.577523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.577523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.662257 (E_RNA) where: Base-Base interactions energy: -156.741 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.972 local terms energy: -69.949176 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -218.014127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.014127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.284581 (E_RNA) where: Base-Base interactions energy: -147.216 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.357 local terms energy: -71.062885 where: bonds (distance) C4'-P energy: -10.773 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -206.175722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.175722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.273456 (E_RNA) where: Base-Base interactions energy: -131.337 where: short stacking energy: -46.137 Base-Backbone interact. energy: -1.821 local terms energy: -73.114525 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -196.355011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.355011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.140738 (E_RNA) where: Base-Base interactions energy: -124.750 where: short stacking energy: -52.827 Base-Backbone interact. energy: -0.353 local terms energy: -74.204784 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 1.786 (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: 5 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -133.350021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.350021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.669326 (E_RNA) where: Base-Base interactions energy: -94.683 where: short stacking energy: -35.488 Base-Backbone interact. energy: -0.127 local terms energy: -49.501950 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -119.706576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.706576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.648005 (E_RNA) where: Base-Base interactions energy: -86.592 where: short stacking energy: -39.233 Base-Backbone interact. energy: 1.559 local terms energy: -42.615030 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.593 flat angles P-C4'-P energy: -2.304 tors. eta vs tors. theta energy: -9.208 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: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -149.441688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.441688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.836887 (E_RNA) where: Base-Base interactions energy: -97.239 where: short stacking energy: -32.522 Base-Backbone interact. energy: -0.111 local terms energy: -54.001274 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -225.108989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.108989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.229599 (E_RNA) where: Base-Base interactions energy: -145.494 where: short stacking energy: -58.322 Base-Backbone interact. energy: 0.105 local terms energy: -80.321461 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -213.067723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.067723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.574353 (E_RNA) where: Base-Base interactions energy: -135.917 where: short stacking energy: -59.434 Base-Backbone interact. energy: -0.855 local terms energy: -76.802232 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -211.812956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.812956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.966843 (E_RNA) where: Base-Base interactions energy: -135.129 where: short stacking energy: -54.302 Base-Backbone interact. energy: 0.177 local terms energy: -77.015105 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -18.172 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: 6 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -197.603615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.603615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.199988 (E_RNA) where: Base-Base interactions energy: -129.183 where: short stacking energy: -48.697 Base-Backbone interact. energy: -1.197 local terms energy: -68.203503 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -203.912664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.912664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.541813 (E_RNA) where: Base-Base interactions energy: -132.606 where: short stacking energy: -53.876 Base-Backbone interact. energy: 1.664 local terms energy: -74.739458 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -142.847359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.847359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.791728 (E_RNA) where: Base-Base interactions energy: -92.917 where: short stacking energy: -29.902 Base-Backbone interact. energy: -0.355 local terms energy: -60.654854 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -171.865417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.865417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.631995 (E_RNA) where: Base-Base interactions energy: -110.756 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.573 local terms energy: -63.302814 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -9.033 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -101.347152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.347152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.765832 (E_RNA) where: Base-Base interactions energy: -73.121 where: short stacking energy: -23.621 Base-Backbone interact. energy: 0.904 local terms energy: -41.357982 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -8.155 flat angles C4'-P-C4' energy: -11.508 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -220.254716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.254716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.464199 (E_RNA) where: Base-Base interactions energy: -145.784 where: short stacking energy: -62.318 Base-Backbone interact. energy: -0.462 local terms energy: -77.141636 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.923 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -208.442039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.442039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.716734 (E_RNA) where: Base-Base interactions energy: -134.081 where: short stacking energy: -52.429 Base-Backbone interact. energy: 0.592 local terms energy: -76.019616 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -13.238 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -224.641382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.641382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.842399 (E_RNA) where: Base-Base interactions energy: -146.022 where: short stacking energy: -62.202 Base-Backbone interact. energy: -0.963 local terms energy: -77.856649 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -16.441 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: 3 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -211.330768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.330768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.162686 (E_RNA) where: Base-Base interactions energy: -145.681 where: short stacking energy: -57.091 Base-Backbone interact. energy: -0.269 local terms energy: -67.215880 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -194.739438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.739438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.234087 (E_RNA) where: Base-Base interactions energy: -126.233 where: short stacking energy: -51.362 Base-Backbone interact. energy: -1.143 local terms energy: -68.858269 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 1.495 (S_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: 43 Temperature: 1.221429 Total energy: -187.775108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.775108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.013533 (E_RNA) where: Base-Base interactions energy: -119.572 where: short stacking energy: -46.158 Base-Backbone interact. energy: -0.712 local terms energy: -67.730074 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -149.564027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.564027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.399085 (E_RNA) where: Base-Base interactions energy: -96.093 where: short stacking energy: -43.501 Base-Backbone interact. energy: -0.058 local terms energy: -57.075675 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -130.260009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.260009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.432561 (E_RNA) where: Base-Base interactions energy: -89.740 where: short stacking energy: -33.301 Base-Backbone interact. energy: -0.678 local terms energy: -48.015349 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 8.173 (S_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: 44 Temperature: 0.900000 Total energy: -222.795552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.795552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.049772 (E_RNA) where: Base-Base interactions energy: -152.005 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.478 local terms energy: -71.086479 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -224.838672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.838672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.436970 (E_RNA) where: Base-Base interactions energy: -140.310 where: short stacking energy: -55.902 Base-Backbone interact. energy: 0.500 local terms energy: -86.078399 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -218.774368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.774368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.989475 (E_RNA) where: Base-Base interactions energy: -136.938 where: short stacking energy: -56.875 Base-Backbone interact. energy: -0.884 local terms energy: -81.167417 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -19.219 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -198.472113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.472113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.064011 (E_RNA) where: Base-Base interactions energy: -129.026 where: short stacking energy: -56.258 Base-Backbone interact. energy: 2.540 local terms energy: -76.303005 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -199.582458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.582458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.809479 (E_RNA) where: Base-Base interactions energy: -137.973 where: short stacking energy: -55.525 Base-Backbone interact. energy: -0.590 local terms energy: -61.246544 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -8.639 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -196.033252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.033252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.002687 (E_RNA) where: Base-Base interactions energy: -127.756 where: short stacking energy: -53.371 Base-Backbone interact. energy: -1.102 local terms energy: -68.451109 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -132.259513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.259513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.236442 (E_RNA) where: Base-Base interactions energy: -96.540 where: short stacking energy: -30.439 Base-Backbone interact. energy: -0.420 local terms energy: -38.073079 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -2.687 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -141.690248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.690248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.314115 (E_RNA) where: Base-Base interactions energy: -87.350 where: short stacking energy: -37.903 Base-Backbone interact. energy: -0.373 local terms energy: -57.950326 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -230.036686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.036686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.068812 (E_RNA) where: Base-Base interactions energy: -147.063 where: short stacking energy: -64.892 Base-Backbone interact. energy: -0.238 local terms energy: -82.768639 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -229.327239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.327239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.535137 (E_RNA) where: Base-Base interactions energy: -155.465 where: short stacking energy: -61.249 Base-Backbone interact. energy: 1.427 local terms energy: -77.357105 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -204.029209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.029209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.249667 (E_RNA) where: Base-Base interactions energy: -134.498 where: short stacking energy: -58.958 Base-Backbone interact. energy: -0.483 local terms energy: -70.269239 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -206.361123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.361123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.973025 (E_RNA) where: Base-Base interactions energy: -134.399 where: short stacking energy: -50.662 Base-Backbone interact. energy: -0.869 local terms energy: -71.705005 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -14.115 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -205.043362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.043362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.406836 (E_RNA) where: Base-Base interactions energy: -133.366 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.273 local terms energy: -71.767894 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -169.170647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.170647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.624523 (E_RNA) where: Base-Base interactions energy: -111.019 where: short stacking energy: -40.733 Base-Backbone interact. energy: -0.954 local terms energy: -60.112598 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -9.776 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -182.295839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.295839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.384619 (E_RNA) where: Base-Base interactions energy: -130.610 where: short stacking energy: -49.697 Base-Backbone interact. energy: -0.641 local terms energy: -52.009566 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -147.730151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.730151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.299334 (E_RNA) where: Base-Base interactions energy: -92.561 where: short stacking energy: -38.841 Base-Backbone interact. energy: -0.383 local terms energy: -58.354715 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -227.382549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.382549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.557226 (E_RNA) where: Base-Base interactions energy: -149.075 where: short stacking energy: -62.949 Base-Backbone interact. energy: -0.605 local terms energy: -79.911164 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -15.576 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -236.512575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.512575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.818059 (E_RNA) where: Base-Base interactions energy: -154.365 where: short stacking energy: -68.056 Base-Backbone interact. energy: -0.551 local terms energy: -83.766651 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -208.643099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.643099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.396911 (E_RNA) where: Base-Base interactions energy: -135.396 where: short stacking energy: -51.867 Base-Backbone interact. energy: -0.647 local terms energy: -73.353820 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -205.820987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.820987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.015445 (E_RNA) where: Base-Base interactions energy: -137.706 where: short stacking energy: -55.548 Base-Backbone interact. energy: -0.739 local terms energy: -67.569976 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -200.750365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.750365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.432555 (E_RNA) where: Base-Base interactions energy: -128.831 where: short stacking energy: -53.202 Base-Backbone interact. energy: -0.145 local terms energy: -72.946931 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -152.762645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.762645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.077610 (E_RNA) where: Base-Base interactions energy: -112.308 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.304 local terms energy: -43.380625 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -0.330 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -178.504570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.504570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.957827 (E_RNA) where: Base-Base interactions energy: -125.729 where: short stacking energy: -47.546 Base-Backbone interact. energy: -1.635 local terms energy: -53.966404 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 1.453 (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: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -133.980449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.980449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.054520 (E_RNA) where: Base-Base interactions energy: -96.690 where: short stacking energy: -40.491 Base-Backbone interact. energy: -0.143 local terms energy: -39.221165 where: bonds (distance) C4'-P energy: -3.809 bonds (distance) P-C4' energy: -5.108 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -9.132 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: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -237.877594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.877594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.976051 (E_RNA) where: Base-Base interactions energy: -153.390 where: short stacking energy: -66.646 Base-Backbone interact. energy: -1.165 local terms energy: -83.421461 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -233.206556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.206556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.316185 (E_RNA) where: Base-Base interactions energy: -155.948 where: short stacking energy: -67.053 Base-Backbone interact. energy: -0.376 local terms energy: -77.647153 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -206.452088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.452088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.950021 (E_RNA) where: Base-Base interactions energy: -139.287 where: short stacking energy: -50.728 Base-Backbone interact. energy: -0.679 local terms energy: -66.983068 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -202.110657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.110657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.669043 (E_RNA) where: Base-Base interactions energy: -128.952 where: short stacking energy: -50.405 Base-Backbone interact. energy: -0.077 local terms energy: -73.640260 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -14.751 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: 4 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -199.063308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.063308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.690568 (E_RNA) where: Base-Base interactions energy: -128.128 where: short stacking energy: -44.110 Base-Backbone interact. energy: -0.087 local terms energy: -72.475898 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -12.535 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: 6 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -183.648973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.648973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.075167 (E_RNA) where: Base-Base interactions energy: -123.104 where: short stacking energy: -41.816 Base-Backbone interact. energy: -0.538 local terms energy: -63.025705 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -13.442 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -159.878011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.878011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.564510 (E_RNA) where: Base-Base interactions energy: -113.583 where: short stacking energy: -41.936 Base-Backbone interact. energy: -0.675 local terms energy: -49.194614 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -145.580146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.580146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.538313 (E_RNA) where: Base-Base interactions energy: -94.176 where: short stacking energy: -44.284 Base-Backbone interact. energy: -0.026 local terms energy: -55.519802 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -232.807029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.807029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.024257 (E_RNA) where: Base-Base interactions energy: -152.039 where: short stacking energy: -63.931 Base-Backbone interact. energy: -0.388 local terms energy: -81.062865 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -221.191660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.191660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.525088 (E_RNA) where: Base-Base interactions energy: -144.623 where: short stacking energy: -56.471 Base-Backbone interact. energy: 0.801 local terms energy: -78.232924 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -212.155071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.155071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.280629 (E_RNA) where: Base-Base interactions energy: -139.726 where: short stacking energy: -54.921 Base-Backbone interact. energy: -0.559 local terms energy: -71.995821 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -12.642 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -219.612019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.612019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.836497 (E_RNA) where: Base-Base interactions energy: -138.702 where: short stacking energy: -59.964 Base-Backbone interact. energy: -0.253 local terms energy: -80.880656 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -15.027 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -180.064886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.064886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.161444 (E_RNA) where: Base-Base interactions energy: -119.564 where: short stacking energy: -50.510 Base-Backbone interact. energy: -0.750 local terms energy: -65.803713 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -15.500 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -196.612202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.612202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.830236 (E_RNA) where: Base-Base interactions energy: -135.642 where: short stacking energy: -51.449 Base-Backbone interact. energy: -0.560 local terms energy: -60.628582 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -171.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.269147 (E_RNA) where: Base-Base interactions energy: -114.522 where: short stacking energy: -47.301 Base-Backbone interact. energy: -0.370 local terms energy: -60.107960 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -139.975464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.975464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.840777 (E_RNA) where: Base-Base interactions energy: -88.301 where: short stacking energy: -34.711 Base-Backbone interact. energy: -0.240 local terms energy: -58.126196 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -235.710157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.710157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.745137 (E_RNA) where: Base-Base interactions energy: -152.529 where: short stacking energy: -66.273 Base-Backbone interact. energy: -0.366 local terms energy: -82.850677 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -216.878283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.878283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.585577 (E_RNA) where: Base-Base interactions energy: -147.413 where: short stacking energy: -65.924 Base-Backbone interact. energy: -0.581 local terms energy: -69.590995 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -13.407 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -210.702803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.702803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.278481 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -60.560 Base-Backbone interact. energy: -0.811 local terms energy: -69.281026 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -207.772463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.772463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.994286 (E_RNA) where: Base-Base interactions energy: -134.340 where: short stacking energy: -54.068 Base-Backbone interact. energy: -0.250 local terms energy: -73.404195 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -16.663 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: 6 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -186.949053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.949053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.351371 (E_RNA) where: Base-Base interactions energy: -129.046 where: short stacking energy: -51.466 Base-Backbone interact. energy: -0.404 local terms energy: -59.477966 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -8.490 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -192.008345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.008345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.669801 (E_RNA) where: Base-Base interactions energy: -119.573 where: short stacking energy: -41.016 Base-Backbone interact. energy: -1.159 local terms energy: -71.937838 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -181.704466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.704466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.506355 (E_RNA) where: Base-Base interactions energy: -116.833 where: short stacking energy: -46.323 Base-Backbone interact. energy: -0.681 local terms energy: -68.087448 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -164.346379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.346379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.521374 (E_RNA) where: Base-Base interactions energy: -114.552 where: short stacking energy: -44.295 Base-Backbone interact. energy: -0.150 local terms energy: -51.589902 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -226.754206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.754206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.804220 (E_RNA) where: Base-Base interactions energy: -149.648 where: short stacking energy: -61.903 Base-Backbone interact. energy: -0.545 local terms energy: -76.611533 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -13.714 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: 7 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -223.355602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.355602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.000491 (E_RNA) where: Base-Base interactions energy: -156.569 where: short stacking energy: -60.579 Base-Backbone interact. energy: -0.192 local terms energy: -67.239987 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -208.393817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.393817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.839761 (E_RNA) where: Base-Base interactions energy: -135.957 where: short stacking energy: -53.182 Base-Backbone interact. energy: -0.344 local terms energy: -74.624104 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -210.895513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.895513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.153632 (E_RNA) where: Base-Base interactions energy: -146.679 where: short stacking energy: -63.671 Base-Backbone interact. energy: -0.613 local terms energy: -65.164063 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -205.616053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.616053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.968032 (E_RNA) where: Base-Base interactions energy: -140.881 where: short stacking energy: -59.002 Base-Backbone interact. energy: -0.734 local terms energy: -64.353109 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -15.155 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: 6 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -169.789514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.789514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.370902 (E_RNA) where: Base-Base interactions energy: -111.391 where: short stacking energy: -39.626 Base-Backbone interact. energy: -0.489 local terms energy: -58.491274 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -10.853 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: 5 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -174.700913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.700913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.077716 (E_RNA) where: Base-Base interactions energy: -121.629 where: short stacking energy: -44.536 Base-Backbone interact. energy: -0.605 local terms energy: -54.872088 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -12.099 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -154.709219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.709219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.553418 (E_RNA) where: Base-Base interactions energy: -105.234 where: short stacking energy: -32.936 Base-Backbone interact. energy: -0.405 local terms energy: -54.913623 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -225.599198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.599198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.702142 (E_RNA) where: Base-Base interactions energy: -150.752 where: short stacking energy: -65.571 Base-Backbone interact. energy: -0.406 local terms energy: -74.544182 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -217.303814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.303814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.598852 (E_RNA) where: Base-Base interactions energy: -142.120 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.513 local terms energy: -75.693668 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -218.227078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.227078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.573368 (E_RNA) where: Base-Base interactions energy: -140.568 where: short stacking energy: -63.075 Base-Backbone interact. energy: -0.304 local terms energy: -77.702243 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -16.320 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -212.112096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.112096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466537 (E_RNA) where: Base-Base interactions energy: -144.014 where: short stacking energy: -59.551 Base-Backbone interact. energy: -0.211 local terms energy: -68.415067 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -197.397108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.397108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.022537 (E_RNA) where: Base-Base interactions energy: -135.162 where: short stacking energy: -50.919 Base-Backbone interact. energy: -0.726 local terms energy: -62.616154 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -8.537 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -171.077589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.077589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.292923 (E_RNA) where: Base-Base interactions energy: -103.018 where: short stacking energy: -41.806 Base-Backbone interact. energy: -0.434 local terms energy: -70.813168 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -172.980718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.980718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.819454 (E_RNA) where: Base-Base interactions energy: -115.227 where: short stacking energy: -36.543 Base-Backbone interact. energy: -0.491 local terms energy: -58.793590 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -6.923 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -147.544981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.544981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.386858 (E_RNA) where: Base-Base interactions energy: -94.111 where: short stacking energy: -35.758 Base-Backbone interact. energy: -0.285 local terms energy: -58.991425 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -217.124187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.124187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.331560 (E_RNA) where: Base-Base interactions energy: -142.785 where: short stacking energy: -56.202 Base-Backbone interact. energy: -0.288 local terms energy: -74.842618 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.207 (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: 3 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -213.312426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.312426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.822729 (E_RNA) where: Base-Base interactions energy: -136.539 where: short stacking energy: -59.402 Base-Backbone interact. energy: 0.971 local terms energy: -78.254793 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -17.257 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: 7 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -217.673829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.673829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.774800 (E_RNA) where: Base-Base interactions energy: -151.805 where: short stacking energy: -61.138 Base-Backbone interact. energy: 0.349 local terms energy: -67.442881 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -194.039311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.039311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.830964 (E_RNA) where: Base-Base interactions energy: -121.675 where: short stacking energy: -45.415 Base-Backbone interact. energy: -0.250 local terms energy: -72.946676 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -194.172597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.172597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.063771 (E_RNA) where: Base-Base interactions energy: -131.181 where: short stacking energy: -54.491 Base-Backbone interact. energy: -0.530 local terms energy: -63.352785 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -187.791377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.791377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.284027 (E_RNA) where: Base-Base interactions energy: -120.573 where: short stacking energy: -40.217 Base-Backbone interact. energy: -0.698 local terms energy: -68.583032 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -14.173 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -177.734551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.734551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.231280 (E_RNA) where: Base-Base interactions energy: -112.031 where: short stacking energy: -43.419 Base-Backbone interact. energy: -0.884 local terms energy: -67.327494 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -114.044451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.044451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.548589 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -24.547 Base-Backbone interact. energy: -0.264 local terms energy: -42.551871 where: bonds (distance) C4'-P energy: -5.596 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -217.019392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.019392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.206861 (E_RNA) where: Base-Base interactions energy: -139.757 where: short stacking energy: -56.956 Base-Backbone interact. energy: -0.420 local terms energy: -77.029587 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -229.065137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.065137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.180880 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -67.390 Base-Backbone interact. energy: 0.484 local terms energy: -80.678583 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -212.113155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.113155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.424220 (E_RNA) where: Base-Base interactions energy: -137.447 where: short stacking energy: -58.551 Base-Backbone interact. energy: -0.423 local terms energy: -74.553316 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -185.658670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.658670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.871247 (E_RNA) where: Base-Base interactions energy: -125.883 where: short stacking energy: -48.455 Base-Backbone interact. energy: -0.414 local terms energy: -60.995308 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -193.334505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.334505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.506771 (E_RNA) where: Base-Base interactions energy: -133.234 where: short stacking energy: -48.913 Base-Backbone interact. energy: -0.112 local terms energy: -61.653374 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -195.619382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.619382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.864361 (E_RNA) where: Base-Base interactions energy: -128.836 where: short stacking energy: -47.271 Base-Backbone interact. energy: -0.497 local terms energy: -66.530776 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -15.903 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: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -177.483183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.483183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.069575 (E_RNA) where: Base-Base interactions energy: -119.865 where: short stacking energy: -47.747 Base-Backbone interact. energy: -0.651 local terms energy: -58.948486 where: bonds (distance) C4'-P energy: -10.410 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -117.654352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.654352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.008333 (E_RNA) where: Base-Base interactions energy: -65.020 where: short stacking energy: -33.950 Base-Backbone interact. energy: -0.327 local terms energy: -56.661242 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -11.120 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -237.776151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.776151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.032591 (E_RNA) where: Base-Base interactions energy: -151.118 where: short stacking energy: -72.266 Base-Backbone interact. energy: -0.068 local terms energy: -87.654631 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -20.576 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -213.965020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.965020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.988202 (E_RNA) where: Base-Base interactions energy: -134.295 where: short stacking energy: -54.507 Base-Backbone interact. energy: -0.462 local terms energy: -79.231038 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -14.199 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -214.450703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.450703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.375035 (E_RNA) where: Base-Base interactions energy: -133.652 where: short stacking energy: -57.584 Base-Backbone interact. energy: -0.134 local terms energy: -81.588481 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -180.005262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.005262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.837854 (E_RNA) where: Base-Base interactions energy: -125.584 where: short stacking energy: -47.348 Base-Backbone interact. energy: -0.381 local terms energy: -55.056476 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.833 (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: 1 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -191.011832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.011832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.338889 (E_RNA) where: Base-Base interactions energy: -131.102 where: short stacking energy: -53.775 Base-Backbone interact. energy: -0.019 local terms energy: -61.242305 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -185.025723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.025723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.133506 (E_RNA) where: Base-Base interactions energy: -123.839 where: short stacking energy: -45.506 Base-Backbone interact. energy: 1.002 local terms energy: -64.909018 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -181.542815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.542815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.175992 (E_RNA) where: Base-Base interactions energy: -117.876 where: short stacking energy: -38.843 Base-Backbone interact. energy: -0.787 local terms energy: -63.513184 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -136.264552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.264552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.922655 (E_RNA) where: Base-Base interactions energy: -81.219 where: short stacking energy: -36.524 Base-Backbone interact. energy: -0.577 local terms energy: -58.126063 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -12.086 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: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -231.124685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.124685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.179739 (E_RNA) where: Base-Base interactions energy: -148.897 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.006 local terms energy: -86.010678 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.734 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -214.993996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.993996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.524701 (E_RNA) where: Base-Base interactions energy: -136.825 where: short stacking energy: -56.041 Base-Backbone interact. energy: -0.403 local terms energy: -78.296914 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -201.754577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.754577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.810581 (E_RNA) where: Base-Base interactions energy: -129.658 where: short stacking energy: -50.133 Base-Backbone interact. energy: -0.486 local terms energy: -71.666966 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -183.586485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.586485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.377681 (E_RNA) where: Base-Base interactions energy: -127.841 where: short stacking energy: -45.631 Base-Backbone interact. energy: -1.488 local terms energy: -56.049584 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -181.407581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.407581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.772957 (E_RNA) where: Base-Base interactions energy: -121.075 where: short stacking energy: -49.982 Base-Backbone interact. energy: 0.646 local terms energy: -61.795883 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -180.352145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.352145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.872435 (E_RNA) where: Base-Base interactions energy: -125.199 where: short stacking energy: -49.927 Base-Backbone interact. energy: -0.322 local terms energy: -60.043809 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -7.467 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -181.549249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.549249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.310484 (E_RNA) where: Base-Base interactions energy: -127.268 where: short stacking energy: -51.862 Base-Backbone interact. energy: -0.677 local terms energy: -55.006795 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.761 (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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -122.335050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.335050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.543201 (E_RNA) where: Base-Base interactions energy: -77.533 where: short stacking energy: -24.706 Base-Backbone interact. energy: -0.354 local terms energy: -49.655831 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -2.899 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -229.672216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.672216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.796118 (E_RNA) where: Base-Base interactions energy: -150.021 where: short stacking energy: -68.527 Base-Backbone interact. energy: -0.071 local terms energy: -80.428635 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -213.026331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.026331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.236319 (E_RNA) where: Base-Base interactions energy: -142.220 where: short stacking energy: -56.943 Base-Backbone interact. energy: -0.338 local terms energy: -70.678043 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -13.234 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: 2 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -205.197135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.197135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.463819 (E_RNA) where: Base-Base interactions energy: -136.873 where: short stacking energy: -55.843 Base-Backbone interact. energy: 2.089 local terms energy: -70.679648 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -204.231873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.231873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.266265 (E_RNA) where: Base-Base interactions energy: -128.862 where: short stacking energy: -48.093 Base-Backbone interact. energy: -0.599 local terms energy: -75.805109 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -15.194 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: 5 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -213.393325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.393325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.196506 (E_RNA) where: Base-Base interactions energy: -139.476 where: short stacking energy: -59.928 Base-Backbone interact. energy: -0.492 local terms energy: -74.422322 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.803 (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: 4 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -190.520824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.520824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.637883 (E_RNA) where: Base-Base interactions energy: -134.362 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.297 local terms energy: -56.705680 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -179.778863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.778863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.970965 (E_RNA) where: Base-Base interactions energy: -120.319 where: short stacking energy: -44.413 Base-Backbone interact. energy: 0.786 local terms energy: -60.437295 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -154.907084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.907084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.047267 (E_RNA) where: Base-Base interactions energy: -106.849 where: short stacking energy: -43.699 Base-Backbone interact. energy: 3.407 local terms energy: -55.605748 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -5.482 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -11.561 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -225.932558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.932558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.057796 (E_RNA) where: Base-Base interactions energy: -150.607 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.002 local terms energy: -76.868361 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -214.952232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.952232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.757897 (E_RNA) where: Base-Base interactions energy: -143.989 where: short stacking energy: -56.581 Base-Backbone interact. energy: 0.249 local terms energy: -72.017496 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -212.761522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.761522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.921167 (E_RNA) where: Base-Base interactions energy: -145.984 where: short stacking energy: -63.311 Base-Backbone interact. energy: -0.397 local terms energy: -66.539820 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -209.799283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.799283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.143642 (E_RNA) where: Base-Base interactions energy: -138.382 where: short stacking energy: -57.087 Base-Backbone interact. energy: -0.687 local terms energy: -71.074695 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -204.921216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.921216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.037237 (E_RNA) where: Base-Base interactions energy: -132.048 where: short stacking energy: -53.006 Base-Backbone interact. energy: -0.882 local terms energy: -72.106603 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -13.248 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -166.208709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.208709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.620852 (E_RNA) where: Base-Base interactions energy: -111.135 where: short stacking energy: -40.029 Base-Backbone interact. energy: -0.632 local terms energy: -56.853847 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -172.465854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.465854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.398998 (E_RNA) where: Base-Base interactions energy: -114.839 where: short stacking energy: -52.210 Base-Backbone interact. energy: -0.422 local terms energy: -59.348836 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -10.733 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -156.674919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.674919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.573499 (E_RNA) where: Base-Base interactions energy: -106.718 where: short stacking energy: -45.379 Base-Backbone interact. energy: 0.405 local terms energy: -52.260467 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -11.024 flat angles C4'-P-C4' energy: -11.256 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -224.750495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.750495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.838661 (E_RNA) where: Base-Base interactions energy: -141.212 where: short stacking energy: -55.046 Base-Backbone interact. energy: -0.493 local terms energy: -83.133263 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -224.794758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.794758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.494866 (E_RNA) where: Base-Base interactions energy: -143.499 where: short stacking energy: -67.635 Base-Backbone interact. energy: -0.044 local terms energy: -82.670058 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -18.603 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -222.331320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.331320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.528614 (E_RNA) where: Base-Base interactions energy: -143.045 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.451 local terms energy: -79.033039 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -213.863650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.863650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.225053 (E_RNA) where: Base-Base interactions energy: -140.348 where: short stacking energy: -60.412 Base-Backbone interact. energy: -0.124 local terms energy: -73.752936 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -16.507 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: 1 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -191.882113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.882113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.282489 (E_RNA) where: Base-Base interactions energy: -128.431 where: short stacking energy: -46.846 Base-Backbone interact. energy: 1.036 local terms energy: -64.943518 where: bonds (distance) C4'-P energy: -9.528 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -166.523990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.523990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.346486 (E_RNA) where: Base-Base interactions energy: -113.136 where: short stacking energy: -45.711 Base-Backbone interact. energy: -1.109 local terms energy: -57.743437 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -3.384 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -148.033009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.033009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.274102 (E_RNA) where: Base-Base interactions energy: -99.015 where: short stacking energy: -30.997 Base-Backbone interact. energy: -0.674 local terms energy: -52.585214 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -3.483 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -179.222052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.222052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.656241 (E_RNA) where: Base-Base interactions energy: -118.401 where: short stacking energy: -39.374 Base-Backbone interact. energy: -0.454 local terms energy: -62.795460 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -225.842642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.842642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.231278 (E_RNA) where: Base-Base interactions energy: -148.589 where: short stacking energy: -66.152 Base-Backbone interact. energy: -0.453 local terms energy: -77.189248 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -211.070469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.070469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.145474 (E_RNA) where: Base-Base interactions energy: -145.825 where: short stacking energy: -55.508 Base-Backbone interact. energy: -0.652 local terms energy: -64.667502 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -217.019741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.019741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.180330 (E_RNA) where: Base-Base interactions energy: -139.758 where: short stacking energy: -60.850 Base-Backbone interact. energy: -0.086 local terms energy: -78.315047 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -204.343068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.343068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.701227 (E_RNA) where: Base-Base interactions energy: -126.980 where: short stacking energy: -49.631 Base-Backbone interact. energy: -0.492 local terms energy: -78.229524 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -15.403 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -191.596114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.596114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.424754 (E_RNA) where: Base-Base interactions energy: -131.905 where: short stacking energy: -53.767 Base-Backbone interact. energy: -0.674 local terms energy: -59.846100 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -179.247763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.247763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.320056 (E_RNA) where: Base-Base interactions energy: -123.925 where: short stacking energy: -43.403 Base-Backbone interact. energy: -0.486 local terms energy: -55.908699 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -10.169 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -158.617881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.617881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.610659 (E_RNA) where: Base-Base interactions energy: -104.107 where: short stacking energy: -34.679 Base-Backbone interact. energy: -0.708 local terms energy: -56.795835 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -179.272744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.272744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.748616 (E_RNA) where: Base-Base interactions energy: -125.126 where: short stacking energy: -44.677 Base-Backbone interact. energy: 2.310 local terms energy: -56.932209 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -3.400 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -227.755180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.755180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.778706 (E_RNA) where: Base-Base interactions energy: -147.685 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.104 local terms energy: -79.990482 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -212.984265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.984265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.398001 (E_RNA) where: Base-Base interactions energy: -142.744 where: short stacking energy: -61.207 Base-Backbone interact. energy: -0.409 local terms energy: -70.354226 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.414 (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: 7 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -219.011859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.011859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.172474 (E_RNA) where: Base-Base interactions energy: -142.320 where: short stacking energy: -63.684 Base-Backbone interact. energy: -0.239 local terms energy: -77.905665 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -202.074126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.074126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.326551 (E_RNA) where: Base-Base interactions energy: -138.098 where: short stacking energy: -49.721 Base-Backbone interact. energy: -0.608 local terms energy: -67.186174 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -10.742 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -174.317853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.317853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.584212 (E_RNA) where: Base-Base interactions energy: -116.710 where: short stacking energy: -41.765 Base-Backbone interact. energy: -0.177 local terms energy: -58.697550 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -198.463213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.463213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.059949 (E_RNA) where: Base-Base interactions energy: -131.911 where: short stacking energy: -59.700 Base-Backbone interact. energy: 1.883 local terms energy: -69.031324 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -189.440333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.440333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.647156 (E_RNA) where: Base-Base interactions energy: -132.201 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.255 local terms energy: -59.190990 where: bonds (distance) C4'-P energy: -6.978 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -9.420 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -127.003100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.003100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.660623 (E_RNA) where: Base-Base interactions energy: -85.303 where: short stacking energy: -32.416 Base-Backbone interact. energy: -0.267 local terms energy: -46.934975 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: 1.171 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -227.165804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.165804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.335739 (E_RNA) where: Base-Base interactions energy: -152.711 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.462 local terms energy: -74.163037 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -210.837498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.837498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.055759 (E_RNA) where: Base-Base interactions energy: -144.279 where: short stacking energy: -55.931 Base-Backbone interact. energy: -0.444 local terms energy: -66.333341 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -13.072 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: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -220.625456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.625456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.209470 (E_RNA) where: Base-Base interactions energy: -141.624 where: short stacking energy: -57.987 Base-Backbone interact. energy: -0.057 local terms energy: -80.242050 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -193.657288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.657288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.479924 (E_RNA) where: Base-Base interactions energy: -127.885 where: short stacking energy: -47.272 Base-Backbone interact. energy: -0.447 local terms energy: -67.148227 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -195.570554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.570554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.018215 (E_RNA) where: Base-Base interactions energy: -127.934 where: short stacking energy: -46.165 Base-Backbone interact. energy: -0.911 local terms energy: -68.173059 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -11.460 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: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -199.533208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.533208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.938248 (E_RNA) where: Base-Base interactions energy: -136.956 where: short stacking energy: -56.040 Base-Backbone interact. energy: -0.693 local terms energy: -62.289326 where: bonds (distance) C4'-P energy: -9.164 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -164.982766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.982766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.843854 (E_RNA) where: Base-Base interactions energy: -119.966 where: short stacking energy: -39.713 Base-Backbone interact. energy: 1.273 local terms energy: -47.821958 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -136.414583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.414583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.819575 (E_RNA) where: Base-Base interactions energy: -84.476 where: short stacking energy: -28.738 Base-Backbone interact. energy: 0.259 local terms energy: -54.602095 where: bonds (distance) C4'-P energy: -12.755 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -4.979 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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -229.536697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.536697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.824608 (E_RNA) where: Base-Base interactions energy: -151.484 where: short stacking energy: -66.851 Base-Backbone interact. energy: -0.484 local terms energy: -77.855878 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -214.729333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.729333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.112130 (E_RNA) where: Base-Base interactions energy: -136.824 where: short stacking energy: -53.751 Base-Backbone interact. energy: 1.176 local terms energy: -80.464049 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -204.419984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.419984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.173342 (E_RNA) where: Base-Base interactions energy: -139.536 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.144 local terms energy: -65.493794 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -217.509866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.509866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.922950 (E_RNA) where: Base-Base interactions energy: -142.980 where: short stacking energy: -59.548 Base-Backbone interact. energy: 1.544 local terms energy: -77.270401 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -203.609677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.609677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.955485 (E_RNA) where: Base-Base interactions energy: -140.315 where: short stacking energy: -50.032 Base-Backbone interact. energy: 0.724 local terms energy: -64.364443 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -11.255 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: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -174.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.794561 (E_RNA) where: Base-Base interactions energy: -101.714 where: short stacking energy: -39.680 Base-Backbone interact. energy: -1.204 local terms energy: -72.875700 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -10.900 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -188.429702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.429702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.536533 (E_RNA) where: Base-Base interactions energy: -118.047 where: short stacking energy: -46.928 Base-Backbone interact. energy: -0.213 local terms energy: -71.276279 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -11.365 Dist. restrs. and SS energy: 1.107 (S_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: 62 Temperature: 1.350000 Total energy: -149.220330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.220330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.954072 (E_RNA) where: Base-Base interactions energy: -91.821 where: short stacking energy: -34.360 Base-Backbone interact. energy: -0.746 local terms energy: -58.386716 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -220.004997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.004997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.351209 (E_RNA) where: Base-Base interactions energy: -143.690 where: short stacking energy: -61.671 Base-Backbone interact. energy: -0.387 local terms energy: -76.273757 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -15.949 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: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -223.597273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.597273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.442511 (E_RNA) where: Base-Base interactions energy: -145.118 where: short stacking energy: -62.207 Base-Backbone interact. energy: -0.428 local terms energy: -78.895870 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -208.162355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.162355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.174811 (E_RNA) where: Base-Base interactions energy: -131.851 where: short stacking energy: -61.819 Base-Backbone interact. energy: -0.178 local terms energy: -77.409920 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 1.012 (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: 5 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -188.419190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.419190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.734767 (E_RNA) where: Base-Base interactions energy: -135.523 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.736 local terms energy: -52.475572 where: bonds (distance) C4'-P energy: -5.795 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -209.331563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.331563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.519253 (E_RNA) where: Base-Base interactions energy: -133.292 where: short stacking energy: -52.818 Base-Backbone interact. energy: -1.433 local terms energy: -74.794418 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -14.935 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: 4 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -174.364158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.364158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.736735 (E_RNA) where: Base-Base interactions energy: -107.891 where: short stacking energy: -39.677 Base-Backbone interact. energy: -0.225 local terms energy: -66.620340 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -182.254339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.254339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.282793 (E_RNA) where: Base-Base interactions energy: -124.769 where: short stacking energy: -47.050 Base-Backbone interact. energy: -0.373 local terms energy: -62.856233 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -8.338 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -128.558211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.558211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.279808 (E_RNA) where: Base-Base interactions energy: -82.296 where: short stacking energy: -38.097 Base-Backbone interact. energy: -0.524 local terms energy: -55.460271 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -12.501 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -8.282 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -223.046801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.046801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.339108 (E_RNA) where: Base-Base interactions energy: -147.315 where: short stacking energy: -62.550 Base-Backbone interact. energy: 0.138 local terms energy: -76.162211 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -217.880599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.880599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.422655 (E_RNA) where: Base-Base interactions energy: -137.831 where: short stacking energy: -55.611 Base-Backbone interact. energy: 1.019 local terms energy: -81.653275 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -14.203 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -208.367272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.367272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.718998 (E_RNA) where: Base-Base interactions energy: -135.753 where: short stacking energy: -57.677 Base-Backbone interact. energy: -0.261 local terms energy: -75.518121 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -188.028802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.028802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.103369 (E_RNA) where: Base-Base interactions energy: -124.150 where: short stacking energy: -51.455 Base-Backbone interact. energy: -0.518 local terms energy: -66.413580 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -201.886787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.886787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.826117 (E_RNA) where: Base-Base interactions energy: -131.122 where: short stacking energy: -44.329 Base-Backbone interact. energy: -0.883 local terms energy: -70.820770 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -196.757431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.757431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.284595 (E_RNA) where: Base-Base interactions energy: -131.283 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.205 local terms energy: -65.797121 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -170.444981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.444981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.264884 (E_RNA) where: Base-Base interactions energy: -115.209 where: short stacking energy: -44.874 Base-Backbone interact. energy: -0.539 local terms energy: -55.517329 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -8.049 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -114.215988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.215988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.914113 (E_RNA) where: Base-Base interactions energy: -77.788 where: short stacking energy: -25.181 Base-Backbone interact. energy: -0.405 local terms energy: -44.174690 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -4.316 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -234.840148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.840148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.189553 (E_RNA) where: Base-Base interactions energy: -154.270 where: short stacking energy: -67.712 Base-Backbone interact. energy: 0.942 local terms energy: -82.090982 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -214.709942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.709942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.851396 (E_RNA) where: Base-Base interactions energy: -134.611 where: short stacking energy: -61.011 Base-Backbone interact. energy: -0.005 local terms energy: -81.062678 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -199.790334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.790334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.048843 (E_RNA) where: Base-Base interactions energy: -136.800 where: short stacking energy: -55.837 Base-Backbone interact. energy: 1.184 local terms energy: -64.433129 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -10.588 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -200.879503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.879503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.114814 (E_RNA) where: Base-Base interactions energy: -132.000 where: short stacking energy: -53.237 Base-Backbone interact. energy: -1.123 local terms energy: -67.991865 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -193.785462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.785462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.674555 (E_RNA) where: Base-Base interactions energy: -120.523 where: short stacking energy: -45.435 Base-Backbone interact. energy: -0.569 local terms energy: -73.963415 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -161.620541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.620541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.123691 (E_RNA) where: Base-Base interactions energy: -113.507 where: short stacking energy: -41.106 Base-Backbone interact. energy: 1.113 local terms energy: -52.211124 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -6.650 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -188.388382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.388382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.589969 (E_RNA) where: Base-Base interactions energy: -132.270 where: short stacking energy: -49.696 Base-Backbone interact. energy: 1.157 local terms energy: -57.933195 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -5.769 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -82.974422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.974422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.383316 (E_RNA) where: Base-Base interactions energy: -42.058 where: short stacking energy: -26.164 Base-Backbone interact. energy: -0.258 local terms energy: -55.067403 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -4.697 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 14.409 (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: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -235.550412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.550412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.903995 (E_RNA) where: Base-Base interactions energy: -155.210 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.387 local terms energy: -80.693909 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -19.234 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -228.238501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.238501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.944424 (E_RNA) where: Base-Base interactions energy: -143.384 where: short stacking energy: -60.144 Base-Backbone interact. energy: 0.673 local terms energy: -86.233580 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -16.871 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: 1 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -209.339627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.339627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.513467 (E_RNA) where: Base-Base interactions energy: -146.125 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.154 local terms energy: -63.234582 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -203.533171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.533171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.800783 (E_RNA) where: Base-Base interactions energy: -145.692 where: short stacking energy: -61.533 Base-Backbone interact. energy: 0.012 local terms energy: -58.120358 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -9.501 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -197.512108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.512108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.584456 (E_RNA) where: Base-Base interactions energy: -125.199 where: short stacking energy: -44.678 Base-Backbone interact. energy: -0.322 local terms energy: -73.094237 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -15.752 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -173.384086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.384086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.938551 (E_RNA) where: Base-Base interactions energy: -119.876 where: short stacking energy: -40.195 Base-Backbone interact. energy: -0.580 local terms energy: -55.482208 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 2.554 (S_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: 66 Temperature: 1.285714 Total energy: -185.208976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.208976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.416205 (E_RNA) where: Base-Base interactions energy: -120.239 where: short stacking energy: -42.602 Base-Backbone interact. energy: -0.376 local terms energy: -65.339228 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -89.030598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.030598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.276457 (E_RNA) where: Base-Base interactions energy: -47.158 where: short stacking energy: -21.951 Base-Backbone interact. energy: -0.454 local terms energy: -51.664978 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -5.026 Dist. restrs. and SS energy: 10.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -229.656064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.656064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.941123 (E_RNA) where: Base-Base interactions energy: -155.397 where: short stacking energy: -69.875 Base-Backbone interact. energy: 0.034 local terms energy: -74.578036 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -232.510682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.510682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.236123 (E_RNA) where: Base-Base interactions energy: -148.314 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.315 local terms energy: -84.607214 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.725 (S_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: 67 Temperature: 1.028571 Total energy: -207.292151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.292151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.001656 (E_RNA) where: Base-Base interactions energy: -131.910 where: short stacking energy: -47.201 Base-Backbone interact. energy: -1.261 local terms energy: -74.831042 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -205.806169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.806169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.869013 (E_RNA) where: Base-Base interactions energy: -136.574 where: short stacking energy: -51.178 Base-Backbone interact. energy: -0.271 local terms energy: -69.024084 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -198.657763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.657763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.874081 (E_RNA) where: Base-Base interactions energy: -141.107 where: short stacking energy: -53.510 Base-Backbone interact. energy: 0.655 local terms energy: -59.515895 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -1.304 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -177.588519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.588519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.151787 (E_RNA) where: Base-Base interactions energy: -123.899 where: short stacking energy: -49.837 Base-Backbone interact. energy: -0.390 local terms energy: -53.862920 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -7.210 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: 6 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -169.981534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.981534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.446443 (E_RNA) where: Base-Base interactions energy: -117.236 where: short stacking energy: -38.929 Base-Backbone interact. energy: -0.450 local terms energy: -57.068170 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -103.721797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.721797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.434181 (E_RNA) where: Base-Base interactions energy: -59.381 where: short stacking energy: -12.278 Base-Backbone interact. energy: -1.374 local terms energy: -52.679651 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -4.049 Dist. restrs. and SS energy: 9.712 (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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -216.985019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.985019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.008252 (E_RNA) where: Base-Base interactions energy: -138.921 where: short stacking energy: -61.791 Base-Backbone interact. energy: -0.555 local terms energy: -77.877628 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -17.331 Dist. restrs. and SS energy: 0.023 (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: 68 Temperature: 0.964286 Total energy: -236.385221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.385221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.763158 (E_RNA) where: Base-Base interactions energy: -149.927 where: short stacking energy: -65.711 Base-Backbone interact. energy: 2.168 local terms energy: -89.023059 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.378 (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: 68 Temperature: 1.028571 Total energy: -204.440219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.440219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.710706 (E_RNA) where: Base-Base interactions energy: -136.182 where: short stacking energy: -50.958 Base-Backbone interact. energy: -0.138 local terms energy: -68.391286 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -10.568 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -199.198805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.198805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.524213 (E_RNA) where: Base-Base interactions energy: -128.233 where: short stacking energy: -47.186 Base-Backbone interact. energy: -0.767 local terms energy: -71.524535 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -13.045 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -197.228081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.228081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.779498 (E_RNA) where: Base-Base interactions energy: -128.393 where: short stacking energy: -47.385 Base-Backbone interact. energy: -0.159 local terms energy: -69.583363 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -180.803792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.803792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.972061 (E_RNA) where: Base-Base interactions energy: -129.352 where: short stacking energy: -47.114 Base-Backbone interact. energy: -0.398 local terms energy: -51.842768 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -3.529 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -155.177548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.177548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.867121 (E_RNA) where: Base-Base interactions energy: -101.991 where: short stacking energy: -35.502 Base-Backbone interact. energy: 1.032 local terms energy: -59.073478 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -110.382015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.382015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.362372 (E_RNA) where: Base-Base interactions energy: -72.010 where: short stacking energy: -29.696 Base-Backbone interact. energy: -0.264 local terms energy: -45.088089 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -222.158190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.158190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.534036 (E_RNA) where: Base-Base interactions energy: -144.756 where: short stacking energy: -57.690 Base-Backbone interact. energy: -0.336 local terms energy: -78.200602 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -237.968673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.968673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.247971 (E_RNA) where: Base-Base interactions energy: -149.187 where: short stacking energy: -68.024 Base-Backbone interact. energy: -0.526 local terms energy: -88.534785 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -18.292 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: 2 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -202.798567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.798567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.471309 (E_RNA) where: Base-Base interactions energy: -130.257 where: short stacking energy: -51.613 Base-Backbone interact. energy: 0.999 local terms energy: -74.213385 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -204.140313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.140313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.214230 (E_RNA) where: Base-Base interactions energy: -134.440 where: short stacking energy: -52.624 Base-Backbone interact. energy: 0.126 local terms energy: -69.953004 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 0.074 (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: 1 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -197.582693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.582693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.141507 (E_RNA) where: Base-Base interactions energy: -133.314 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.698 local terms energy: -64.129756 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -190.397775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.397775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884627 (E_RNA) where: Base-Base interactions energy: -127.591 where: short stacking energy: -53.819 Base-Backbone interact. energy: -0.389 local terms energy: -63.133414 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -155.535227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.535227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.114552 (E_RNA) where: Base-Base interactions energy: -116.717 where: short stacking energy: -36.651 Base-Backbone interact. energy: -1.375 local terms energy: -40.847930 where: bonds (distance) C4'-P energy: -4.084 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -99.882282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.882282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.318968 (E_RNA) where: Base-Base interactions energy: -73.319 where: short stacking energy: -28.546 Base-Backbone interact. energy: -0.615 local terms energy: -36.385230 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -8.842 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -243.133540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.133540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.162231 (E_RNA) where: Base-Base interactions energy: -150.318 where: short stacking energy: -60.318 Base-Backbone interact. energy: -0.574 local terms energy: -93.243113 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -227.277614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.277614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.679514 (E_RNA) where: Base-Base interactions energy: -149.113 where: short stacking energy: -61.184 Base-Backbone interact. energy: -0.289 local terms energy: -78.336680 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -15.432 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -210.507755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.507755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.958717 (E_RNA) where: Base-Base interactions energy: -139.072 where: short stacking energy: -58.032 Base-Backbone interact. energy: -0.221 local terms energy: -71.666055 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -195.813676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.813676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.956878 (E_RNA) where: Base-Base interactions energy: -127.041 where: short stacking energy: -38.012 Base-Backbone interact. energy: -0.687 local terms energy: -68.353403 where: bonds (distance) C4'-P energy: -7.670 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -12.384 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -189.900978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.900978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.170542 (E_RNA) where: Base-Base interactions energy: -127.485 where: short stacking energy: -48.469 Base-Backbone interact. energy: -0.633 local terms energy: -63.053045 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -11.588 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: 4 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -186.952966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.952966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.909304 (E_RNA) where: Base-Base interactions energy: -130.696 where: short stacking energy: -51.574 Base-Backbone interact. energy: -0.315 local terms energy: -56.898142 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -167.056922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.056922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.465641 (E_RNA) where: Base-Base interactions energy: -116.163 where: short stacking energy: -42.965 Base-Backbone interact. energy: 0.414 local terms energy: -53.457597 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -7.588 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -114.960564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.960564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.476569 (E_RNA) where: Base-Base interactions energy: -75.836 where: short stacking energy: -21.696 Base-Backbone interact. energy: 0.453 local terms energy: -48.094009 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -2.926 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 8.516 (S_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: 71 Temperature: 0.900000 Total energy: -230.821716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.821716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.922379 (E_RNA) where: Base-Base interactions energy: -155.750 where: short stacking energy: -66.824 Base-Backbone interact. energy: -0.506 local terms energy: -74.990764 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -214.403692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.403692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.768865 (E_RNA) where: Base-Base interactions energy: -135.518 where: short stacking energy: -55.543 Base-Backbone interact. energy: 0.952 local terms energy: -80.203289 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -18.585 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: 71 Temperature: 1.028571 Total energy: -222.357836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.357836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.536928 (E_RNA) where: Base-Base interactions energy: -141.122 where: short stacking energy: -54.607 Base-Backbone interact. energy: -0.155 local terms energy: -81.259811 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -189.770316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.770316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.432478 (E_RNA) where: Base-Base interactions energy: -130.945 where: short stacking energy: -50.526 Base-Backbone interact. energy: 5.813 local terms energy: -66.300197 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -194.352146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.352146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.018576 (E_RNA) where: Base-Base interactions energy: -130.945 where: short stacking energy: -43.777 Base-Backbone interact. energy: -0.691 local terms energy: -63.382706 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -10.845 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -195.262144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.262144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.288002 (E_RNA) where: Base-Base interactions energy: -129.482 where: short stacking energy: -51.380 Base-Backbone interact. energy: -0.503 local terms energy: -65.302454 where: bonds (distance) C4'-P energy: -10.569 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -165.259648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.259648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.795028 (E_RNA) where: Base-Base interactions energy: -115.592 where: short stacking energy: -40.039 Base-Backbone interact. energy: -1.013 local terms energy: -54.658558 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -102.376537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.376537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.727887 (E_RNA) where: Base-Base interactions energy: -71.216 where: short stacking energy: -19.353 Base-Backbone interact. energy: -0.543 local terms energy: -40.969009 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: 2.417 Dist. restrs. and SS energy: 10.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -243.434421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.434421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.443637 (E_RNA) where: Base-Base interactions energy: -159.410 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.740 local terms energy: -83.293968 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -205.680639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.680639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.997738 (E_RNA) where: Base-Base interactions energy: -137.672 where: short stacking energy: -58.124 Base-Backbone interact. energy: -0.224 local terms energy: -68.101507 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -13.261 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: 3 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -226.570638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.570638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.772463 (E_RNA) where: Base-Base interactions energy: -153.721 where: short stacking energy: -65.950 Base-Backbone interact. energy: -0.093 local terms energy: -72.959088 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -17.161 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: 1 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -203.072317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.072317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.440993 (E_RNA) where: Base-Base interactions energy: -131.453 where: short stacking energy: -46.800 Base-Backbone interact. energy: -0.918 local terms energy: -71.069276 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -11.511 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -198.429583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.429583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.639690 (E_RNA) where: Base-Base interactions energy: -131.067 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.652 local terms energy: -66.921364 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -179.507717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.507717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.513871 (E_RNA) where: Base-Base interactions energy: -127.867 where: short stacking energy: -44.775 Base-Backbone interact. energy: 1.009 local terms energy: -53.655991 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -10.340 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -103.396289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.396289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.359350 (E_RNA) where: Base-Base interactions energy: -57.209 where: short stacking energy: -12.574 Base-Backbone interact. energy: -0.421 local terms energy: -53.729291 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -3.807 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -159.994484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.994484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.098480 (E_RNA) where: Base-Base interactions energy: -108.885 where: short stacking energy: -44.338 Base-Backbone interact. energy: -1.132 local terms energy: -55.466952 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -10.567 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 3.104 (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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -228.620536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.620536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.729630 (E_RNA) where: Base-Base interactions energy: -145.976 where: short stacking energy: -64.272 Base-Backbone interact. energy: -0.338 local terms energy: -82.415910 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -219.839347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.839347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.012028 (E_RNA) where: Base-Base interactions energy: -146.344 where: short stacking energy: -60.184 Base-Backbone interact. energy: 1.909 local terms energy: -76.679985 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -197.477803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.477803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.720190 (E_RNA) where: Base-Base interactions energy: -130.179 where: short stacking energy: -54.575 Base-Backbone interact. energy: -0.587 local terms energy: -66.954674 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -11.826 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: 1 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -200.765617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.765617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.775566 (E_RNA) where: Base-Base interactions energy: -139.320 where: short stacking energy: -52.676 Base-Backbone interact. energy: -1.504 local terms energy: -60.009732 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -189.379678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.379678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.005290 (E_RNA) where: Base-Base interactions energy: -131.086 where: short stacking energy: -52.413 Base-Backbone interact. energy: -0.731 local terms energy: -58.188391 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -10.034 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -177.428742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.428742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.435790 (E_RNA) where: Base-Base interactions energy: -120.061 where: short stacking energy: -45.733 Base-Backbone interact. energy: -0.443 local terms energy: -59.931782 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 3.007 (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: 8 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -133.334555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.334555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.620455 (E_RNA) where: Base-Base interactions energy: -87.293 where: short stacking energy: -24.854 Base-Backbone interact. energy: -1.235 local terms energy: -53.092595 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -2.154 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -167.623647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.623647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.042918 (E_RNA) where: Base-Base interactions energy: -105.596 where: short stacking energy: -33.020 Base-Backbone interact. energy: -1.076 local terms energy: -63.167023 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -234.512030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.512030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.814447 (E_RNA) where: Base-Base interactions energy: -156.328 where: short stacking energy: -67.452 Base-Backbone interact. energy: -0.380 local terms energy: -78.106296 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -17.231 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -228.102084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.102084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.268593 (E_RNA) where: Base-Base interactions energy: -149.399 where: short stacking energy: -62.425 Base-Backbone interact. energy: -0.497 local terms energy: -78.372719 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -213.361078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.361078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.571741 (E_RNA) where: Base-Base interactions energy: -137.027 where: short stacking energy: -50.396 Base-Backbone interact. energy: -0.917 local terms energy: -75.627441 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -202.793536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.793536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.094467 (E_RNA) where: Base-Base interactions energy: -130.596 where: short stacking energy: -53.833 Base-Backbone interact. energy: -0.244 local terms energy: -72.253924 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -188.921718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.921718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.644343 (E_RNA) where: Base-Base interactions energy: -123.336 where: short stacking energy: -50.374 Base-Backbone interact. energy: -0.829 local terms energy: -65.479093 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -174.958757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.958757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.640068 (E_RNA) where: Base-Base interactions energy: -110.740 where: short stacking energy: -35.994 Base-Backbone interact. energy: 0.623 local terms energy: -67.522809 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 2.681 (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: 6 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -151.193861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.193861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.165738 (E_RNA) where: Base-Base interactions energy: -99.613 where: short stacking energy: -34.732 Base-Backbone interact. energy: 0.594 local terms energy: -55.146758 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -9.514 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -111.886440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.886440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.593385 (E_RNA) where: Base-Base interactions energy: -77.784 where: short stacking energy: -26.106 Base-Backbone interact. energy: -0.576 local terms energy: -40.233220 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -5.953 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -224.664683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.664683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.739332 (E_RNA) where: Base-Base interactions energy: -153.345 where: short stacking energy: -67.565 Base-Backbone interact. energy: -0.094 local terms energy: -71.300457 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -17.057 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: 7 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -231.847983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.847983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.936040 (E_RNA) where: Base-Base interactions energy: -152.291 where: short stacking energy: -66.059 Base-Backbone interact. energy: -0.433 local terms energy: -79.212307 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -204.031962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.031962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.356835 (E_RNA) where: Base-Base interactions energy: -128.414 where: short stacking energy: -48.988 Base-Backbone interact. energy: -1.182 local terms energy: -74.760639 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -204.599268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.599268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.609801 (E_RNA) where: Base-Base interactions energy: -146.959 where: short stacking energy: -58.839 Base-Backbone interact. energy: -0.645 local terms energy: -58.168072 where: bonds (distance) C4'-P energy: -7.530 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -197.633381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.633381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.209927 (E_RNA) where: Base-Base interactions energy: -125.751 where: short stacking energy: -44.679 Base-Backbone interact. energy: -0.703 local terms energy: -71.756727 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -167.794093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.794093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.275819 (E_RNA) where: Base-Base interactions energy: -115.006 where: short stacking energy: -33.791 Base-Backbone interact. energy: -1.324 local terms energy: -53.946217 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -158.315834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.315834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.382049 (E_RNA) where: Base-Base interactions energy: -108.582 where: short stacking energy: -35.882 Base-Backbone interact. energy: 0.449 local terms energy: -53.958139 where: bonds (distance) C4'-P energy: -10.704 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -9.166 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -89.675145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.675145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.824870 (E_RNA) where: Base-Base interactions energy: -63.342 where: short stacking energy: -22.600 Base-Backbone interact. energy: 3.205 local terms energy: -39.687854 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: 3.140 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -232.535756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.535756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.132784 (E_RNA) where: Base-Base interactions energy: -153.917 where: short stacking energy: -67.263 Base-Backbone interact. energy: -0.326 local terms energy: -78.890183 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -223.092164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.580330 (E_RNA) where: Base-Base interactions energy: -139.153 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.535 local terms energy: -83.892543 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -216.373647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.373647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.472522 (E_RNA) where: Base-Base interactions energy: -144.454 where: short stacking energy: -61.400 Base-Backbone interact. energy: -0.559 local terms energy: -71.460038 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -13.009 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: 1 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -205.221777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.221777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.926702 (E_RNA) where: Base-Base interactions energy: -140.384 where: short stacking energy: -54.997 Base-Backbone interact. energy: -1.127 local terms energy: -64.959132 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -196.502881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.502881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.369550 (E_RNA) where: Base-Base interactions energy: -130.874 where: short stacking energy: -52.976 Base-Backbone interact. energy: -1.200 local terms energy: -65.295486 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -185.651022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.651022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.238040 (E_RNA) where: Base-Base interactions energy: -122.986 where: short stacking energy: -36.081 Base-Backbone interact. energy: -0.701 local terms energy: -62.850568 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -11.986 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -170.442549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.442549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.518233 (E_RNA) where: Base-Base interactions energy: -100.301 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.046 local terms energy: -72.538090 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -93.031059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.031059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.152170 (E_RNA) where: Base-Base interactions energy: -43.588 where: short stacking energy: -20.340 Base-Backbone interact. energy: -0.609 local terms energy: -65.954511 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 17.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -233.228128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.228128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.263659 (E_RNA) where: Base-Base interactions energy: -154.151 where: short stacking energy: -67.272 Base-Backbone interact. energy: -0.294 local terms energy: -78.818810 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -19.966 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -223.338683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.338683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.470497 (E_RNA) where: Base-Base interactions energy: -144.887 where: short stacking energy: -60.638 Base-Backbone interact. energy: -0.159 local terms energy: -78.424992 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -218.077325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.077325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.219043 (E_RNA) where: Base-Base interactions energy: -137.294 where: short stacking energy: -53.048 Base-Backbone interact. energy: -0.721 local terms energy: -80.203475 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -212.473155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.473155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.035603 (E_RNA) where: Base-Base interactions energy: -144.960 where: short stacking energy: -62.339 Base-Backbone interact. energy: -0.626 local terms energy: -67.449763 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -184.678497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.678497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.204511 (E_RNA) where: Base-Base interactions energy: -123.634 where: short stacking energy: -43.413 Base-Backbone interact. energy: -0.643 local terms energy: -60.927905 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -11.125 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -173.630600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.630600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.125296 (E_RNA) where: Base-Base interactions energy: -108.191 where: short stacking energy: -42.923 Base-Backbone interact. energy: -0.751 local terms energy: -67.182915 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -196.798213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.798213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.571438 (E_RNA) where: Base-Base interactions energy: -129.186 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.779 local terms energy: -69.154939 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -99.562316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.562316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.929731 (E_RNA) where: Base-Base interactions energy: -61.055 where: short stacking energy: -10.220 Base-Backbone interact. energy: -0.957 local terms energy: -46.917584 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -3.078 tors. eta vs tors. theta energy: 0.785 Dist. restrs. and SS energy: 9.367 (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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -230.487628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.487628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.487628 (E_RNA) where: Base-Base interactions energy: -156.348 where: short stacking energy: -70.420 Base-Backbone interact. energy: -0.591 local terms energy: -73.548328 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -232.519597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.519597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.519597 (E_RNA) where: Base-Base interactions energy: -148.980 where: short stacking energy: -60.302 Base-Backbone interact. energy: -0.124 local terms energy: -83.415072 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -208.634451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.634451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.119109 (E_RNA) where: Base-Base interactions energy: -136.300 where: short stacking energy: -56.727 Base-Backbone interact. energy: -0.873 local terms energy: -71.946535 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -192.661441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.661441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.714779 (E_RNA) where: Base-Base interactions energy: -131.436 where: short stacking energy: -51.889 Base-Backbone interact. energy: -0.938 local terms energy: -60.378343 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -10.886 flat angles C4'-P-C4' energy: -13.870 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -192.570609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.570609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.467907 (E_RNA) where: Base-Base interactions energy: -125.066 where: short stacking energy: -43.980 Base-Backbone interact. energy: -0.670 local terms energy: -67.731608 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -10.138 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -153.216056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.216056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.145801 (E_RNA) where: Base-Base interactions energy: -88.998 where: short stacking energy: -29.949 Base-Backbone interact. energy: -0.118 local terms energy: -65.030027 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 0.930 (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: 6 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -182.756788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.756788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.187526 (E_RNA) where: Base-Base interactions energy: -115.849 where: short stacking energy: -42.431 Base-Backbone interact. energy: -0.663 local terms energy: -67.674859 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -14.094 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: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -93.441437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.441437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.892860 (E_RNA) where: Base-Base interactions energy: -58.946 where: short stacking energy: -23.722 Base-Backbone interact. energy: 0.621 local terms energy: -44.006831 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -2.207 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -234.283289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.283289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.444243 (E_RNA) where: Base-Base interactions energy: -154.206 where: short stacking energy: -69.235 Base-Backbone interact. energy: 0.049 local terms energy: -80.287367 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -232.606904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.606904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.608090 (E_RNA) where: Base-Base interactions energy: -146.888 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.841 local terms energy: -84.879190 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -15.670 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: 2 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -217.091923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.091923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.241718 (E_RNA) where: Base-Base interactions energy: -143.461 where: short stacking energy: -61.510 Base-Backbone interact. energy: 2.233 local terms energy: -76.013934 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -215.204652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.204652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.308211 (E_RNA) where: Base-Base interactions energy: -141.224 where: short stacking energy: -57.362 Base-Backbone interact. energy: -0.604 local terms energy: -73.479658 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -15.550 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -182.733912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.733912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.454378 (E_RNA) where: Base-Base interactions energy: -121.087 where: short stacking energy: -47.351 Base-Backbone interact. energy: -0.869 local terms energy: -61.498621 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -7.817 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -178.525071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.525071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.810157 (E_RNA) where: Base-Base interactions energy: -120.608 where: short stacking energy: -40.237 Base-Backbone interact. energy: -1.120 local terms energy: -59.482735 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -150.924539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.924539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.682991 (E_RNA) where: Base-Base interactions energy: -103.461 where: short stacking energy: -44.488 Base-Backbone interact. energy: -1.205 local terms energy: -53.017057 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -9.114 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -91.510203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.510203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.398541 (E_RNA) where: Base-Base interactions energy: -64.047 where: short stacking energy: -17.562 Base-Backbone interact. energy: -0.301 local terms energy: -35.287787 where: bonds (distance) C4'-P energy: -9.770 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -1.309 tors. eta vs tors. theta energy: 1.402 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -235.316059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.316059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.404719 (E_RNA) where: Base-Base interactions energy: -153.688 where: short stacking energy: -63.501 Base-Backbone interact. energy: -0.534 local terms energy: -81.183194 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -222.917820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.917820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.360086 (E_RNA) where: Base-Base interactions energy: -146.562 where: short stacking energy: -56.518 Base-Backbone interact. energy: -0.358 local terms energy: -76.801855 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -199.599965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.599965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.913467 (E_RNA) where: Base-Base interactions energy: -133.494 where: short stacking energy: -52.311 Base-Backbone interact. energy: -1.015 local terms energy: -66.620028 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -207.989355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.989355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.303928 (E_RNA) where: Base-Base interactions energy: -136.980 where: short stacking energy: -54.667 Base-Backbone interact. energy: -1.013 local terms energy: -70.310893 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -11.493 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: 6 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -189.016379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.016379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.238892 (E_RNA) where: Base-Base interactions energy: -126.585 where: short stacking energy: -43.760 Base-Backbone interact. energy: -1.198 local terms energy: -62.455555 where: bonds (distance) C4'-P energy: -8.157 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -185.965895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.965895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.234194 (E_RNA) where: Base-Base interactions energy: -129.526 where: short stacking energy: -44.340 Base-Backbone interact. energy: -0.768 local terms energy: -55.939755 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -155.655922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.655922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.642632 (E_RNA) where: Base-Base interactions energy: -105.802 where: short stacking energy: -41.532 Base-Backbone interact. energy: -0.888 local terms energy: -51.953281 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -117.264397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.264397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.786697 (E_RNA) where: Base-Base interactions energy: -67.360 where: short stacking energy: -36.611 Base-Backbone interact. energy: -0.546 local terms energy: -61.880354 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 12.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -220.906440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.906440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.233875 (E_RNA) where: Base-Base interactions energy: -138.096 where: short stacking energy: -55.301 Base-Backbone interact. energy: -0.311 local terms energy: -82.827138 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -19.487 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -236.251685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.251685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.260680 (E_RNA) where: Base-Base interactions energy: -156.319 where: short stacking energy: -64.647 Base-Backbone interact. energy: -0.550 local terms energy: -79.391882 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -18.532 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -188.318230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.318230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.753053 (E_RNA) where: Base-Base interactions energy: -120.843 where: short stacking energy: -40.812 Base-Backbone interact. energy: -0.757 local terms energy: -67.153071 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -9.502 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -202.626636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.626636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.701058 (E_RNA) where: Base-Base interactions energy: -139.718 where: short stacking energy: -52.297 Base-Backbone interact. energy: -0.624 local terms energy: -62.358543 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -191.896335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.896335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.964446 (E_RNA) where: Base-Base interactions energy: -132.766 where: short stacking energy: -41.701 Base-Backbone interact. energy: -0.878 local terms energy: -58.320297 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -172.047631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.047631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.754711 (E_RNA) where: Base-Base interactions energy: -117.756 where: short stacking energy: -37.689 Base-Backbone interact. energy: -0.568 local terms energy: -55.430325 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -11.601 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: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -153.058363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.058363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.979063 (E_RNA) where: Base-Base interactions energy: -92.714 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.737 local terms energy: -61.527582 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -111.214189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.214189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.524531 (E_RNA) where: Base-Base interactions energy: -80.845 where: short stacking energy: -24.803 Base-Backbone interact. energy: -0.051 local terms energy: -37.628139 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -5.763 flat angles C4'-P-C4' energy: -5.198 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 7.310 (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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -234.300866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.300866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.769086 (E_RNA) where: Base-Base interactions energy: -156.206 where: short stacking energy: -68.111 Base-Backbone interact. energy: 0.691 local terms energy: -79.368486 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.468 (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: 3 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -213.143625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.143625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.741007 (E_RNA) where: Base-Base interactions energy: -145.400 where: short stacking energy: -56.259 Base-Backbone interact. energy: -0.624 local terms energy: -67.717453 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -208.610309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.610309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.981794 (E_RNA) where: Base-Base interactions energy: -139.174 where: short stacking energy: -51.931 Base-Backbone interact. energy: -0.192 local terms energy: -69.615625 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -205.274812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.274812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.753738 (E_RNA) where: Base-Base interactions energy: -132.015 where: short stacking energy: -52.961 Base-Backbone interact. energy: 0.105 local terms energy: -73.843435 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -11.794 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -199.454379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.454379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.774537 (E_RNA) where: Base-Base interactions energy: -130.898 where: short stacking energy: -46.576 Base-Backbone interact. energy: -0.932 local terms energy: -68.543482 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -183.212964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.212964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.857677 (E_RNA) where: Base-Base interactions energy: -114.594 where: short stacking energy: -45.039 Base-Backbone interact. energy: -0.951 local terms energy: -68.312927 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -138.646056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.646056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.842005 (E_RNA) where: Base-Base interactions energy: -88.191 where: short stacking energy: -30.533 Base-Backbone interact. energy: 3.479 local terms energy: -61.130219 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -141.654121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.654121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.428281 (E_RNA) where: Base-Base interactions energy: -86.948 where: short stacking energy: -25.381 Base-Backbone interact. energy: -0.595 local terms energy: -57.885264 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -235.855000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.855000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.960292 (E_RNA) where: Base-Base interactions energy: -153.387 where: short stacking energy: -70.337 Base-Backbone interact. energy: -0.816 local terms energy: -81.822262 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -18.601 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -216.094766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.094766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.246262 (E_RNA) where: Base-Base interactions energy: -146.763 where: short stacking energy: -57.540 Base-Backbone interact. energy: -0.796 local terms energy: -69.687510 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -14.302 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -14.079 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: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -213.792738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.792738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.097131 (E_RNA) where: Base-Base interactions energy: -138.433 where: short stacking energy: -54.334 Base-Backbone interact. energy: -0.439 local terms energy: -75.224539 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -16.161 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: 1 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -190.201132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.201132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.879306 (E_RNA) where: Base-Base interactions energy: -123.466 where: short stacking energy: -45.681 Base-Backbone interact. energy: -1.006 local terms energy: -67.720650 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -199.749844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.749844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.789687 (E_RNA) where: Base-Base interactions energy: -137.469 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.376 local terms energy: -62.694542 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -11.274 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -193.367627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.367627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.530018 (E_RNA) where: Base-Base interactions energy: -135.253 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.995 local terms energy: -57.282572 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -7.681 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -151.632437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.632437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.320964 (E_RNA) where: Base-Base interactions energy: -101.310 where: short stacking energy: -31.849 Base-Backbone interact. energy: 1.155 local terms energy: -53.165667 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -7.239 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -129.473655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.473655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.159471 (E_RNA) where: Base-Base interactions energy: -81.186 where: short stacking energy: -24.065 Base-Backbone interact. energy: 0.586 local terms energy: -53.724581 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -219.233735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.233735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.575432 (E_RNA) where: Base-Base interactions energy: -144.710 where: short stacking energy: -60.597 Base-Backbone interact. energy: -0.805 local terms energy: -74.695524 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -229.503615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.503615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.063018 (E_RNA) where: Base-Base interactions energy: -152.283 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.812 local terms energy: -76.967887 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -188.615716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.615716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.800934 (E_RNA) where: Base-Base interactions energy: -131.601 where: short stacking energy: -49.581 Base-Backbone interact. energy: -0.935 local terms energy: -58.546165 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -9.687 flat angles C4'-P-C4' energy: -10.943 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -206.165745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.165745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.542179 (E_RNA) where: Base-Base interactions energy: -136.050 where: short stacking energy: -53.792 Base-Backbone interact. energy: -0.374 local terms energy: -70.117536 where: bonds (distance) C4'-P energy: -11.997 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -195.957267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.957267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.960876 (E_RNA) where: Base-Base interactions energy: -128.101 where: short stacking energy: -44.691 Base-Backbone interact. energy: -0.646 local terms energy: -68.270416 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 0.004 (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: 4 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -203.165116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.165116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.881317 (E_RNA) where: Base-Base interactions energy: -132.240 where: short stacking energy: -57.242 Base-Backbone interact. energy: 0.789 local terms energy: -72.616563 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -146.404299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.404299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.236898 (E_RNA) where: Base-Base interactions energy: -101.948 where: short stacking energy: -34.502 Base-Backbone interact. energy: -0.392 local terms energy: -46.896709 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -6.234 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -125.845540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.845540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.673424 (E_RNA) where: Base-Base interactions energy: -84.305 where: short stacking energy: -19.428 Base-Backbone interact. energy: -0.155 local terms energy: -44.213636 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -206.745175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.745175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.756303 (E_RNA) where: Base-Base interactions energy: -135.338 where: short stacking energy: -48.957 Base-Backbone interact. energy: -0.258 local terms energy: -71.160156 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -12.960 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -207.242815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.242815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.631015 (E_RNA) where: Base-Base interactions energy: -137.883 where: short stacking energy: -55.066 Base-Backbone interact. energy: -0.960 local terms energy: -69.508604 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -209.049460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.049460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.724369 (E_RNA) where: Base-Base interactions energy: -135.399 where: short stacking energy: -51.548 Base-Backbone interact. energy: -0.355 local terms energy: -73.970013 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -14.788 Dist. restrs. and SS energy: 0.675 (S_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: 85 Temperature: 1.092857 Total energy: -194.576882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.576882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.170131 (E_RNA) where: Base-Base interactions energy: -130.920 where: short stacking energy: -51.182 Base-Backbone interact. energy: -1.127 local terms energy: -63.964479 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -10.668 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 0.593 (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: 3 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -196.137494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.137494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.540899 (E_RNA) where: Base-Base interactions energy: -136.913 where: short stacking energy: -52.477 Base-Backbone interact. energy: -0.419 local terms energy: -59.900757 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -199.160070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.160070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.745558 (E_RNA) where: Base-Base interactions energy: -134.133 where: short stacking energy: -55.245 Base-Backbone interact. energy: 0.216 local terms energy: -67.439545 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -97.190674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.190674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.477905 (E_RNA) where: Base-Base interactions energy: -60.086 where: short stacking energy: -20.849 Base-Backbone interact. energy: 0.918 local terms energy: -47.310279 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -4.178 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 9.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -109.779819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.779819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.366844 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -20.439 Base-Backbone interact. energy: -0.521 local terms energy: -43.696131 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -8.296 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -1.065 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -209.183741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.183741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.515589 (E_RNA) where: Base-Base interactions energy: -137.346 where: short stacking energy: -53.368 Base-Backbone interact. energy: -0.346 local terms energy: -71.823093 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -195.916127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.916127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.997674 (E_RNA) where: Base-Base interactions energy: -130.804 where: short stacking energy: -47.344 Base-Backbone interact. energy: -1.303 local terms energy: -63.964405 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -10.611 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -10.702 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -210.705510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.705510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.214037 (E_RNA) where: Base-Base interactions energy: -140.354 where: short stacking energy: -56.732 Base-Backbone interact. energy: -0.434 local terms energy: -70.425941 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -16.925 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -179.783288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.783288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.236796 (E_RNA) where: Base-Base interactions energy: -115.920 where: short stacking energy: -49.362 Base-Backbone interact. energy: -0.880 local terms energy: -66.858608 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -10.212 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -192.353061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.353061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.997309 (E_RNA) where: Base-Base interactions energy: -120.285 where: short stacking energy: -44.107 Base-Backbone interact. energy: -0.292 local terms energy: -73.268437 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.644 (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: 3 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -174.421138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.421138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.890750 (E_RNA) where: Base-Base interactions energy: -117.397 where: short stacking energy: -44.776 Base-Backbone interact. energy: -0.134 local terms energy: -57.412322 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -9.063 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -149.753117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.753117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.784636 (E_RNA) where: Base-Base interactions energy: -79.120 where: short stacking energy: -32.202 Base-Backbone interact. energy: -0.927 local terms energy: -72.738004 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -122.121506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.121506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.375271 (E_RNA) where: Base-Base interactions energy: -79.054 where: short stacking energy: -28.251 Base-Backbone interact. energy: -0.308 local terms energy: -56.228405 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -9.133 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -215.106272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.106272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.395857 (E_RNA) where: Base-Base interactions energy: -145.856 where: short stacking energy: -60.477 Base-Backbone interact. energy: 0.519 local terms energy: -70.058184 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -13.218 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: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -213.936015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.936015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.026920 (E_RNA) where: Base-Base interactions energy: -144.487 where: short stacking energy: -59.902 Base-Backbone interact. energy: -0.278 local terms energy: -69.262419 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -13.024 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: 1 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -194.012458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.012458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.121361 (E_RNA) where: Base-Base interactions energy: -122.501 where: short stacking energy: -48.329 Base-Backbone interact. energy: -1.426 local terms energy: -70.399234 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -197.225383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.225383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.236249 (E_RNA) where: Base-Base interactions energy: -129.097 where: short stacking energy: -50.993 Base-Backbone interact. energy: -0.666 local terms energy: -70.473925 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -11.195 Dist. restrs. and SS energy: 3.011 (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: 4 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -183.907153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.907153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.387209 (E_RNA) where: Base-Base interactions energy: -122.732 where: short stacking energy: -46.138 Base-Backbone interact. energy: -1.299 local terms energy: -62.158626 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -13.711 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -10.380 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -172.975570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.975570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.138595 (E_RNA) where: Base-Base interactions energy: -113.833 where: short stacking energy: -44.494 Base-Backbone interact. energy: -0.543 local terms energy: -60.762545 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -154.935426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.935426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.465038 (E_RNA) where: Base-Base interactions energy: -101.593 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.947 local terms energy: -53.924224 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -109.747876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.747876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.047002 (E_RNA) where: Base-Base interactions energy: -74.992 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.269 local terms energy: -47.518137 where: bonds (distance) C4'-P energy: -11.554 bonds (distance) P-C4' energy: -8.144 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -226.982163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.982163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.911035 (E_RNA) where: Base-Base interactions energy: -149.595 where: short stacking energy: -66.854 Base-Backbone interact. energy: -0.413 local terms energy: -77.902189 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -15.063 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -213.010985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.010985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.918630 (E_RNA) where: Base-Base interactions energy: -144.410 where: short stacking energy: -65.952 Base-Backbone interact. energy: -0.555 local terms energy: -69.953641 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 1.908 (S_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: 88 Temperature: 1.028571 Total energy: -193.109811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.109811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.855952 (E_RNA) where: Base-Base interactions energy: -122.970 where: short stacking energy: -47.305 Base-Backbone interact. energy: -1.083 local terms energy: -70.802866 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -210.467374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.467374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.608855 (E_RNA) where: Base-Base interactions energy: -138.890 where: short stacking energy: -58.957 Base-Backbone interact. energy: -0.642 local terms energy: -71.077315 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -193.010894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.010894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.376937 (E_RNA) where: Base-Base interactions energy: -134.694 where: short stacking energy: -49.364 Base-Backbone interact. energy: -1.776 local terms energy: -57.938125 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -189.761350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.761350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.830642 (E_RNA) where: Base-Base interactions energy: -120.691 where: short stacking energy: -44.802 Base-Backbone interact. energy: -0.361 local terms energy: -69.779025 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -123.586418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.586418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.032367 (E_RNA) where: Base-Base interactions energy: -69.789 where: short stacking energy: -35.016 Base-Backbone interact. energy: 1.036 local terms energy: -64.278832 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -141.151649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.151649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.841553 (E_RNA) where: Base-Base interactions energy: -89.430 where: short stacking energy: -31.187 Base-Backbone interact. energy: -0.542 local terms energy: -56.869933 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 5.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -228.338432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.338432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.893005 (E_RNA) where: Base-Base interactions energy: -148.366 where: short stacking energy: -63.908 Base-Backbone interact. energy: -0.548 local terms energy: -79.979501 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -225.007011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.007011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.709207 (E_RNA) where: Base-Base interactions energy: -140.937 where: short stacking energy: -53.989 Base-Backbone interact. energy: -0.800 local terms energy: -84.545019 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -204.750129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.750129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.240840 (E_RNA) where: Base-Base interactions energy: -146.926 where: short stacking energy: -61.442 Base-Backbone interact. energy: -1.225 local terms energy: -58.239874 where: bonds (distance) C4'-P energy: -9.707 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -209.754426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.754426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.809332 (E_RNA) where: Base-Base interactions energy: -142.776 where: short stacking energy: -60.496 Base-Backbone interact. energy: -2.210 local terms energy: -64.823480 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -12.525 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -185.313715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.313715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.386195 (E_RNA) where: Base-Base interactions energy: -129.284 where: short stacking energy: -43.027 Base-Backbone interact. energy: 0.145 local terms energy: -56.736089 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -7.617 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -185.748912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.748912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.171466 (E_RNA) where: Base-Base interactions energy: -121.387 where: short stacking energy: -42.972 Base-Backbone interact. energy: -0.783 local terms energy: -64.001700 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -11.658 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: 89 Temperature: 1.285714 Total energy: -122.938801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.938801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.128734 (E_RNA) where: Base-Base interactions energy: -74.533 where: short stacking energy: -29.505 Base-Backbone interact. energy: -0.339 local terms energy: -59.257303 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 11.190 (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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -127.426293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.426293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.782068 (E_RNA) where: Base-Base interactions energy: -82.619 where: short stacking energy: -25.337 Base-Backbone interact. energy: -0.769 local terms energy: -47.394463 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -3.371 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -228.744933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.744933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.859624 (E_RNA) where: Base-Base interactions energy: -149.405 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.798 local terms energy: -79.275531 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -212.982610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.982610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.026470 (E_RNA) where: Base-Base interactions energy: -138.403 where: short stacking energy: -57.590 Base-Backbone interact. energy: -0.480 local terms energy: -75.437266 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -12.575 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -201.370537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.370537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.734767 (E_RNA) where: Base-Base interactions energy: -134.512 where: short stacking energy: -56.124 Base-Backbone interact. energy: -0.195 local terms energy: -68.674627 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 1.364 (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: 90 Temperature: 1.092857 Total energy: -194.805692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.805692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.309993 (E_RNA) where: Base-Base interactions energy: -123.496 where: short stacking energy: -42.307 Base-Backbone interact. energy: -0.901 local terms energy: -71.207432 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.504 (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: 4 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -190.976945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.976945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.321903 (E_RNA) where: Base-Base interactions energy: -116.657 where: short stacking energy: -37.870 Base-Backbone interact. energy: -1.102 local terms energy: -73.563371 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -181.014776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.014776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.312180 (E_RNA) where: Base-Base interactions energy: -115.316 where: short stacking energy: -43.985 Base-Backbone interact. energy: -0.248 local terms energy: -65.748097 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -11.212 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -126.695347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.695347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.289779 (E_RNA) where: Base-Base interactions energy: -75.701 where: short stacking energy: -26.097 Base-Backbone interact. energy: -0.889 local terms energy: -54.699909 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -9.823 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: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -124.683681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.683681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.398305 (E_RNA) where: Base-Base interactions energy: -89.384 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.557 local terms energy: -48.456830 where: bonds (distance) C4'-P energy: -8.219 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -225.641612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.641612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.728858 (E_RNA) where: Base-Base interactions energy: -148.066 where: short stacking energy: -56.913 Base-Backbone interact. energy: -0.803 local terms energy: -77.722243 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -213.240944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.240944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.413864 (E_RNA) where: Base-Base interactions energy: -148.456 where: short stacking energy: -58.920 Base-Backbone interact. energy: 0.393 local terms energy: -65.438050 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -196.295751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.295751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.189914 (E_RNA) where: Base-Base interactions energy: -135.200 where: short stacking energy: -54.560 Base-Backbone interact. energy: -1.734 local terms energy: -61.255922 where: bonds (distance) C4'-P energy: -11.519 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -6.445 tors. eta vs tors. theta energy: -12.804 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -195.377133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.377133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.396567 (E_RNA) where: Base-Base interactions energy: -127.506 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.752 local terms energy: -70.377686 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -194.023101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.023101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.089277 (E_RNA) where: Base-Base interactions energy: -127.438 where: short stacking energy: -47.176 Base-Backbone interact. energy: -1.750 local terms energy: -65.024462 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -11.453 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -176.712395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.712395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.793445 (E_RNA) where: Base-Base interactions energy: -119.643 where: short stacking energy: -45.568 Base-Backbone interact. energy: 0.531 local terms energy: -58.681083 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -144.005925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.005925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.453917 (E_RNA) where: Base-Base interactions energy: -97.282 where: short stacking energy: -34.722 Base-Backbone interact. energy: 0.528 local terms energy: -51.700112 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -6.323 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -7.217 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: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -120.767120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.767120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.716759 (E_RNA) where: Base-Base interactions energy: -79.736 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.449 local terms energy: -54.531874 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -5.069 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 13.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -226.204996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.204996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.437697 (E_RNA) where: Base-Base interactions energy: -147.634 where: short stacking energy: -62.043 Base-Backbone interact. energy: -0.655 local terms energy: -78.211985 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -221.615077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.615077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.966372 (E_RNA) where: Base-Base interactions energy: -141.939 where: short stacking energy: -62.594 Base-Backbone interact. energy: -0.651 local terms energy: -80.460328 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -203.798392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.798392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.459209 (E_RNA) where: Base-Base interactions energy: -138.256 where: short stacking energy: -62.119 Base-Backbone interact. energy: -0.952 local terms energy: -70.258582 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -12.932 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -191.964946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.964946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.610736 (E_RNA) where: Base-Base interactions energy: -122.389 where: short stacking energy: -46.051 Base-Backbone interact. energy: -0.595 local terms energy: -70.626497 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 1.646 (S_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: 92 Temperature: 1.157143 Total energy: -186.658098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.658098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.326173 (E_RNA) where: Base-Base interactions energy: -118.686 where: short stacking energy: -41.793 Base-Backbone interact. energy: -0.905 local terms energy: -68.252963 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -10.084 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -187.291289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.291289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.815464 (E_RNA) where: Base-Base interactions energy: -126.253 where: short stacking energy: -50.640 Base-Backbone interact. energy: -0.210 local terms energy: -61.352228 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -10.195 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -120.593906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.593906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.112048 (E_RNA) where: Base-Base interactions energy: -82.832 where: short stacking energy: -26.866 Base-Backbone interact. energy: -0.476 local terms energy: -45.988630 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -9.042 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -117.871782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.871782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.862022 (E_RNA) where: Base-Base interactions energy: -83.422 where: short stacking energy: -21.912 Base-Backbone interact. energy: 0.948 local terms energy: -40.388254 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -2.757 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: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -234.731413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.731413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.919143 (E_RNA) where: Base-Base interactions energy: -152.393 where: short stacking energy: -59.975 Base-Backbone interact. energy: -0.598 local terms energy: -82.010131 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -211.812179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.812179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.886127 (E_RNA) where: Base-Base interactions energy: -137.349 where: short stacking energy: -56.981 Base-Backbone interact. energy: 1.230 local terms energy: -75.766888 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -215.603135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.603135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.207806 (E_RNA) where: Base-Base interactions energy: -140.402 where: short stacking energy: -62.207 Base-Backbone interact. energy: 0.136 local terms energy: -75.974092 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.605 (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: 93 Temperature: 1.092857 Total energy: -193.620081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.620081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.852360 (E_RNA) where: Base-Base interactions energy: -133.435 where: short stacking energy: -54.398 Base-Backbone interact. energy: 1.395 local terms energy: -63.419934 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -178.959124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.959124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.665556 (E_RNA) where: Base-Base interactions energy: -116.271 where: short stacking energy: -46.671 Base-Backbone interact. energy: -0.888 local terms energy: -64.816762 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -3.805 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 2.706 (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: 3 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -184.535038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.535038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.653614 (E_RNA) where: Base-Base interactions energy: -130.888 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.420 local terms energy: -55.345552 where: bonds (distance) C4'-P energy: -5.856 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -111.487098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.487098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.358982 (E_RNA) where: Base-Base interactions energy: -67.323 where: short stacking energy: -9.043 Base-Backbone interact. energy: -1.586 local terms energy: -53.060075 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -100.009738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.009738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.101812 (E_RNA) where: Base-Base interactions energy: -59.172 where: short stacking energy: -27.788 Base-Backbone interact. energy: 0.865 local terms energy: -49.795151 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -233.808741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.808741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.136941 (E_RNA) where: Base-Base interactions energy: -154.718 where: short stacking energy: -67.757 Base-Backbone interact. energy: -0.757 local terms energy: -78.661829 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -15.967 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -218.484858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.484858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.702208 (E_RNA) where: Base-Base interactions energy: -146.399 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.628 local terms energy: -74.310234 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -16.328 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -199.185414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.185414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.754040 (E_RNA) where: Base-Base interactions energy: -131.753 where: short stacking energy: -54.483 Base-Backbone interact. energy: -1.255 local terms energy: -68.441288 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -203.813108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.813108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.635682 (E_RNA) where: Base-Base interactions energy: -129.514 where: short stacking energy: -52.832 Base-Backbone interact. energy: -1.290 local terms energy: -73.832013 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -193.000056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.000056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.360131 (E_RNA) where: Base-Base interactions energy: -132.403 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.459 local terms energy: -61.498505 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -10.706 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -12.147 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: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -177.512534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.512534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.763272 (E_RNA) where: Base-Base interactions energy: -111.689 where: short stacking energy: -43.991 Base-Backbone interact. energy: -0.138 local terms energy: -66.936191 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -12.366 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -126.017598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.017598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.179823 (E_RNA) where: Base-Base interactions energy: -75.644 where: short stacking energy: -21.453 Base-Backbone interact. energy: 1.333 local terms energy: -57.868791 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -109.311907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.311907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.920385 (E_RNA) where: Base-Base interactions energy: -75.255 where: short stacking energy: -34.631 Base-Backbone interact. energy: 0.689 local terms energy: -46.354480 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -3.778 tors. eta vs tors. theta energy: 2.308 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: 95 Temperature: 0.900000 Total energy: -229.822490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.822490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.998718 (E_RNA) where: Base-Base interactions energy: -148.641 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.627 local terms energy: -80.730558 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -224.295949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.295949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.305751 (E_RNA) where: Base-Base interactions energy: -146.458 where: short stacking energy: -58.183 Base-Backbone interact. energy: -0.692 local terms energy: -78.986071 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -198.331246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.331246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.468529 (E_RNA) where: Base-Base interactions energy: -133.249 where: short stacking energy: -59.597 Base-Backbone interact. energy: -0.917 local terms energy: -64.302038 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -12.192 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -204.751189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.751189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.944660 (E_RNA) where: Base-Base interactions energy: -135.155 where: short stacking energy: -57.931 Base-Backbone interact. energy: 0.773 local terms energy: -72.041670 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -9.084 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -185.710654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.710654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.082149 (E_RNA) where: Base-Base interactions energy: -126.632 where: short stacking energy: -48.147 Base-Backbone interact. energy: -0.341 local terms energy: -60.109315 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -188.632586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.632586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.729022 (E_RNA) where: Base-Base interactions energy: -126.141 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.951 local terms energy: -63.903521 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -97.008355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.008355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.904007 (E_RNA) where: Base-Base interactions energy: -73.914 where: short stacking energy: -14.670 Base-Backbone interact. energy: 0.047 local terms energy: -41.036439 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -8.118 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 17.896 (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: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -111.708816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.708816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.390694 (E_RNA) where: Base-Base interactions energy: -74.520 where: short stacking energy: -22.817 Base-Backbone interact. energy: 1.890 local terms energy: -42.760825 where: bonds (distance) C4'-P energy: -5.645 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -233.391184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.391184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.448097 (E_RNA) where: Base-Base interactions energy: -149.396 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.813 local terms energy: -83.238937 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -232.163439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.163439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.255698 (E_RNA) where: Base-Base interactions energy: -145.926 where: short stacking energy: -59.621 Base-Backbone interact. energy: -0.576 local terms energy: -86.110140 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -198.349154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.349154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.598527 (E_RNA) where: Base-Base interactions energy: -134.521 where: short stacking energy: -51.400 Base-Backbone interact. energy: -0.796 local terms energy: -64.767689 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -13.618 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -197.260490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.260490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.713747 (E_RNA) where: Base-Base interactions energy: -128.020 where: short stacking energy: -50.953 Base-Backbone interact. energy: -1.875 local terms energy: -68.180480 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -11.607 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -185.478583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.478583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.014868 (E_RNA) where: Base-Base interactions energy: -124.555 where: short stacking energy: -46.459 Base-Backbone interact. energy: 0.129 local terms energy: -61.837686 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -196.937256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.937256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.509827 (E_RNA) where: Base-Base interactions energy: -123.111 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.119 local terms energy: -74.279039 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -16.886 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -126.090316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.090316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.675786 (E_RNA) where: Base-Base interactions energy: -80.396 where: short stacking energy: -25.873 Base-Backbone interact. energy: -0.508 local terms energy: -48.771709 where: bonds (distance) C4'-P energy: -8.643 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -0.453 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -111.842866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.842866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.275589 (E_RNA) where: Base-Base interactions energy: -75.709 where: short stacking energy: -13.880 Base-Backbone interact. energy: 0.568 local terms energy: -47.134356 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 10.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -230.840301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.840301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.901998 (E_RNA) where: Base-Base interactions energy: -155.606 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.626 local terms energy: -74.669772 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -14.562 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -222.970105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.970105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.044043 (E_RNA) where: Base-Base interactions energy: -145.356 where: short stacking energy: -55.383 Base-Backbone interact. energy: -0.694 local terms energy: -76.993682 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -14.601 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -206.609019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.609019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.875358 (E_RNA) where: Base-Base interactions energy: -140.101 where: short stacking energy: -54.975 Base-Backbone interact. energy: -1.257 local terms energy: -65.896965 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -197.046792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.046792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.232230 (E_RNA) where: Base-Base interactions energy: -128.147 where: short stacking energy: -45.469 Base-Backbone interact. energy: -0.716 local terms energy: -69.347094 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -185.889882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.889882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.505002 (E_RNA) where: Base-Base interactions energy: -125.391 where: short stacking energy: -44.853 Base-Backbone interact. energy: 0.450 local terms energy: -61.575432 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -200.511839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.511839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.867315 (E_RNA) where: Base-Base interactions energy: -134.255 where: short stacking energy: -50.282 Base-Backbone interact. energy: 0.181 local terms energy: -66.792614 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -10.282 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: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -120.606190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.606190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.697480 (E_RNA) where: Base-Base interactions energy: -67.262 where: short stacking energy: -21.522 Base-Backbone interact. energy: -1.368 local terms energy: -61.067119 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -4.947 Dist. restrs. and SS energy: 9.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -118.048861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.048861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.483566 (E_RNA) where: Base-Base interactions energy: -74.526 where: short stacking energy: -23.172 Base-Backbone interact. energy: 0.700 local terms energy: -55.656817 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 11.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -226.701080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.701080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.823676 (E_RNA) where: Base-Base interactions energy: -153.957 where: short stacking energy: -63.625 Base-Backbone interact. energy: -0.624 local terms energy: -72.242398 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -221.355866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.355866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.494678 (E_RNA) where: Base-Base interactions energy: -143.692 where: short stacking energy: -61.949 Base-Backbone interact. energy: -0.409 local terms energy: -77.393262 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -206.655423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.655423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.762954 (E_RNA) where: Base-Base interactions energy: -133.494 where: short stacking energy: -47.985 Base-Backbone interact. energy: -0.454 local terms energy: -72.815273 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -12.645 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: 1 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -224.781972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.781972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.053923 (E_RNA) where: Base-Base interactions energy: -148.613 where: short stacking energy: -64.361 Base-Backbone interact. energy: 0.282 local terms energy: -76.785102 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -195.282829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.282829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.538918 (E_RNA) where: Base-Base interactions energy: -122.129 where: short stacking energy: -54.441 Base-Backbone interact. energy: 1.292 local terms energy: -76.702027 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -188.088945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.088945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.558744 (E_RNA) where: Base-Base interactions energy: -129.306 where: short stacking energy: -50.786 Base-Backbone interact. energy: -0.611 local terms energy: -59.276043 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -121.848480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.848480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.488900 (E_RNA) where: Base-Base interactions energy: -71.291 where: short stacking energy: -26.548 Base-Backbone interact. energy: -0.400 local terms energy: -57.797732 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -61.835982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.835982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.491785 (E_RNA) where: Base-Base interactions energy: -37.123 where: short stacking energy: -17.273 Base-Backbone interact. energy: -0.622 local terms energy: -36.255387 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: 0.219 tors. eta vs tors. theta energy: 5.848 Dist. restrs. and SS energy: 11.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -228.818500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.818500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.210896 (E_RNA) where: Base-Base interactions energy: -144.529 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.513 local terms energy: -84.168843 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -214.857620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.857620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.145099 (E_RNA) where: Base-Base interactions energy: -148.677 where: short stacking energy: -63.072 Base-Backbone interact. energy: 0.167 local terms energy: -66.634967 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -207.901687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.901687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.007840 (E_RNA) where: Base-Base interactions energy: -144.676 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.985 local terms energy: -62.347470 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -13.132 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -201.748174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.748174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.976078 (E_RNA) where: Base-Base interactions energy: -136.776 where: short stacking energy: -51.928 Base-Backbone interact. energy: -0.569 local terms energy: -64.630767 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -10.852 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -204.345665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.345665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.584502 (E_RNA) where: Base-Base interactions energy: -136.037 where: short stacking energy: -56.315 Base-Backbone interact. energy: -0.667 local terms energy: -69.710564 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -11.912 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -179.558424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.558424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.326821 (E_RNA) where: Base-Base interactions energy: -108.888 where: short stacking energy: -28.990 Base-Backbone interact. energy: 0.566 local terms energy: -72.004549 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -130.604391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.604391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.110885 (E_RNA) where: Base-Base interactions energy: -75.565 where: short stacking energy: -26.189 Base-Backbone interact. energy: -2.268 local terms energy: -57.277377 where: bonds (distance) C4'-P energy: -9.082 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -89.427944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.427944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.283179 (E_RNA) where: Base-Base interactions energy: -53.570 where: short stacking energy: -20.740 Base-Backbone interact. energy: -0.314 local terms energy: -46.398218 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 10.855 (S_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: 100 Temperature: 0.900000 Total energy: -226.740905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.740905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.964906 (E_RNA) where: Base-Base interactions energy: -150.863 where: short stacking energy: -62.696 Base-Backbone interact. energy: -0.314 local terms energy: -75.794809 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -217.416972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.416972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.666098 (E_RNA) where: Base-Base interactions energy: -143.256 where: short stacking energy: -54.876 Base-Backbone interact. energy: -0.466 local terms energy: -73.943705 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -197.862858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.862858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.128010 (E_RNA) where: Base-Base interactions energy: -130.650 where: short stacking energy: -50.579 Base-Backbone interact. energy: 0.803 local terms energy: -69.689865 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -213.321540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.321540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.613389 (E_RNA) where: Base-Base interactions energy: -144.563 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.999 local terms energy: -68.051066 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -11.068 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -205.452879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.452879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.043367 (E_RNA) where: Base-Base interactions energy: -136.959 where: short stacking energy: -48.954 Base-Backbone interact. energy: -0.344 local terms energy: -69.320804 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -179.597999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.597999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.331077 (E_RNA) where: Base-Base interactions energy: -124.007 where: short stacking energy: -49.728 Base-Backbone interact. energy: 2.835 local terms energy: -60.159254 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -11.556 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -94.396775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.396775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.962330 (E_RNA) where: Base-Base interactions energy: -50.761 where: short stacking energy: -28.793 Base-Backbone interact. energy: -0.465 local terms energy: -52.735602 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: 2.658 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -144.149597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.149597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.680854 (E_RNA) where: Base-Base interactions energy: -96.180 where: short stacking energy: -44.915 Base-Backbone interact. energy: 1.261 local terms energy: -53.762130 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -12.451 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 4.531 (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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -219.245384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.245384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.766956 (E_RNA) where: Base-Base interactions energy: -142.704 where: short stacking energy: -60.303 Base-Backbone interact. energy: -0.118 local terms energy: -77.944569 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -212.036603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.036603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.267897 (E_RNA) where: Base-Base interactions energy: -143.233 where: short stacking energy: -57.747 Base-Backbone interact. energy: 0.261 local terms energy: -69.295570 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -202.097080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.097080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.186903 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -49.866 Base-Backbone interact. energy: -0.288 local terms energy: -71.113319 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -206.180365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.180365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.417870 (E_RNA) where: Base-Base interactions energy: -134.177 where: short stacking energy: -47.057 Base-Backbone interact. energy: -0.560 local terms energy: -72.479876 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -209.980462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.980462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.079598 (E_RNA) where: Base-Base interactions energy: -135.808 where: short stacking energy: -51.590 Base-Backbone interact. energy: -0.598 local terms energy: -73.673587 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -10.775 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: 6 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -169.468809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.468809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.721275 (E_RNA) where: Base-Base interactions energy: -113.992 where: short stacking energy: -36.139 Base-Backbone interact. energy: -2.628 local terms energy: -53.742408 where: bonds (distance) C4'-P energy: -7.958 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -100.828110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.828110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.050881 (E_RNA) where: Base-Base interactions energy: -64.080 where: short stacking energy: -19.809 Base-Backbone interact. energy: -1.568 local terms energy: -47.403276 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -9.024 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: 1.518 Dist. restrs. and SS energy: 12.223 (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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -141.772957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.772957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.449783 (E_RNA) where: Base-Base interactions energy: -97.963 where: short stacking energy: -39.022 Base-Backbone interact. energy: 0.490 local terms energy: -48.976757 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -4.704 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: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -226.463044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.463044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.752460 (E_RNA) where: Base-Base interactions energy: -144.754 where: short stacking energy: -55.804 Base-Backbone interact. energy: -0.580 local terms energy: -82.031958 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -207.873444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.873444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.255135 (E_RNA) where: Base-Base interactions energy: -146.516 where: short stacking energy: -61.582 Base-Backbone interact. energy: 0.573 local terms energy: -62.311575 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -13.900 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -15.007 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: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -213.023144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.023144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.442641 (E_RNA) where: Base-Base interactions energy: -146.520 where: short stacking energy: -65.607 Base-Backbone interact. energy: -0.260 local terms energy: -69.026576 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -184.431767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.431767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.837722 (E_RNA) where: Base-Base interactions energy: -128.365 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.767 local terms energy: -58.182994 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -4.778 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -196.498186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.498186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.649319 (E_RNA) where: Base-Base interactions energy: -133.822 where: short stacking energy: -47.346 Base-Backbone interact. energy: -2.145 local terms energy: -60.695241 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -12.936 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -190.724973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.724973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.834723 (E_RNA) where: Base-Base interactions energy: -123.401 where: short stacking energy: -40.936 Base-Backbone interact. energy: -0.808 local terms energy: -66.658923 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -149.977698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.977698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.398977 (E_RNA) where: Base-Base interactions energy: -102.440 where: short stacking energy: -41.136 Base-Backbone interact. energy: -1.079 local terms energy: -51.879966 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 5.421 (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: 102 Temperature: 1.350000 Total energy: -84.431888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.431888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.470806 (E_RNA) where: Base-Base interactions energy: -49.566 where: short stacking energy: -14.445 Base-Backbone interact. energy: -0.664 local terms energy: -46.241328 where: bonds (distance) C4'-P energy: -12.274 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: 4.319 Dist. restrs. and SS energy: 12.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -224.875254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.875254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.884591 (E_RNA) where: Base-Base interactions energy: -142.783 where: short stacking energy: -58.768 Base-Backbone interact. energy: -0.385 local terms energy: -81.717190 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -208.031583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.031583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.453438 (E_RNA) where: Base-Base interactions energy: -136.263 where: short stacking energy: -59.579 Base-Backbone interact. energy: -0.141 local terms energy: -72.523822 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -7.139 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -208.409494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.409494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.479698 (E_RNA) where: Base-Base interactions energy: -141.458 where: short stacking energy: -54.799 Base-Backbone interact. energy: -0.267 local terms energy: -66.753949 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -217.805204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.805204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.969337 (E_RNA) where: Base-Base interactions energy: -144.652 where: short stacking energy: -61.224 Base-Backbone interact. energy: 0.313 local terms energy: -74.704029 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 1.164 (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: 1 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -193.412438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.412438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.871339 (E_RNA) where: Base-Base interactions energy: -131.585 where: short stacking energy: -47.259 Base-Backbone interact. energy: -0.412 local terms energy: -62.602825 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -11.387 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -189.925239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.925239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.928883 (E_RNA) where: Base-Base interactions energy: -126.409 where: short stacking energy: -47.518 Base-Backbone interact. energy: -0.997 local terms energy: -63.051747 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -154.574977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.574977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.684420 (E_RNA) where: Base-Base interactions energy: -102.384 where: short stacking energy: -38.008 Base-Backbone interact. energy: -0.835 local terms energy: -55.465835 where: bonds (distance) C4'-P energy: -8.597 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -104.920369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.920369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.375352 (E_RNA) where: Base-Base interactions energy: -56.727 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.175 local terms energy: -57.472651 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -218.882665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.882665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.937936 (E_RNA) where: Base-Base interactions energy: -144.518 where: short stacking energy: -57.875 Base-Backbone interact. energy: -0.247 local terms energy: -74.440389 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -221.343928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.343928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.443934 (E_RNA) where: Base-Base interactions energy: -146.202 where: short stacking energy: -61.342 Base-Backbone interact. energy: -0.618 local terms energy: -76.101170 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -215.372898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.372898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.488988 (E_RNA) where: Base-Base interactions energy: -147.705 where: short stacking energy: -60.327 Base-Backbone interact. energy: -0.035 local terms energy: -67.821327 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -208.261192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.261192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.431413 (E_RNA) where: Base-Base interactions energy: -142.818 where: short stacking energy: -58.830 Base-Backbone interact. energy: 0.377 local terms energy: -65.990520 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -13.820 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: 4 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -193.155899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.155899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.570020 (E_RNA) where: Base-Base interactions energy: -126.515 where: short stacking energy: -43.934 Base-Backbone interact. energy: -0.389 local terms energy: -66.665811 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -12.631 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: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -183.690472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.690472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.685819 (E_RNA) where: Base-Base interactions energy: -117.124 where: short stacking energy: -40.643 Base-Backbone interact. energy: -1.587 local terms energy: -66.947082 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -11.094 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -162.571705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.571705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.204822 (E_RNA) where: Base-Base interactions energy: -94.849 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.743 local terms energy: -68.612990 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 1.633 (S_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: -93.503171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.503171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.896014 (E_RNA) where: Base-Base interactions energy: -61.291 where: short stacking energy: -15.436 Base-Backbone interact. energy: -0.446 local terms energy: -39.159083 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: 0.337 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -224.360242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.360242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.376000 (E_RNA) where: Base-Base interactions energy: -147.336 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.423 local terms energy: -76.616711 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -14.139 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -220.813930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.813930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.037096 (E_RNA) where: Base-Base interactions energy: -144.357 where: short stacking energy: -52.346 Base-Backbone interact. energy: -1.040 local terms energy: -75.640526 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -13.963 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: 105 Temperature: 1.028571 Total energy: -224.381573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.381573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.425484 (E_RNA) where: Base-Base interactions energy: -146.848 where: short stacking energy: -59.755 Base-Backbone interact. energy: -0.446 local terms energy: -77.130914 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -194.711138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.711138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.294102 (E_RNA) where: Base-Base interactions energy: -125.314 where: short stacking energy: -55.453 Base-Backbone interact. energy: -1.037 local terms energy: -69.363062 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -183.189544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.189544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.613646 (E_RNA) where: Base-Base interactions energy: -125.859 where: short stacking energy: -51.978 Base-Backbone interact. energy: -0.339 local terms energy: -57.415647 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -172.391999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.391999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.239322 (E_RNA) where: Base-Base interactions energy: -112.430 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.692 local terms energy: -63.117428 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -155.866208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.866208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.574401 (E_RNA) where: Base-Base interactions energy: -110.633 where: short stacking energy: -42.628 Base-Backbone interact. energy: -0.459 local terms energy: -47.256710 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -9.956 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -96.132971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.132971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.156500 (E_RNA) where: Base-Base interactions energy: -63.975 where: short stacking energy: -19.071 Base-Backbone interact. energy: -0.431 local terms energy: -39.750572 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -10.038 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: 4.417 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -220.211946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.211946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.256215 (E_RNA) where: Base-Base interactions energy: -142.990 where: short stacking energy: -48.154 Base-Backbone interact. energy: -1.737 local terms energy: -76.077173 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.044 (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: 3 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -215.682991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.682991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.525197 (E_RNA) where: Base-Base interactions energy: -140.328 where: short stacking energy: -61.498 Base-Backbone interact. energy: -0.367 local terms energy: -75.830197 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -14.833 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: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -216.352064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.352064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.706585 (E_RNA) where: Base-Base interactions energy: -136.644 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.511 local terms energy: -79.551201 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -12.676 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: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -191.829210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.829210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.080604 (E_RNA) where: Base-Base interactions energy: -136.587 where: short stacking energy: -52.257 Base-Backbone interact. energy: -0.641 local terms energy: -55.511385 where: bonds (distance) C4'-P energy: -7.314 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -163.430879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.430879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.907218 (E_RNA) where: Base-Base interactions energy: -106.047 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.854 local terms energy: -58.372567 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -7.453 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -7.220 Dist. restrs. and SS energy: 1.476 (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: 7 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -187.878488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.878488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.317500 (E_RNA) where: Base-Base interactions energy: -121.536 where: short stacking energy: -58.199 Base-Backbone interact. energy: -0.319 local terms energy: -67.678360 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -103.951399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.951399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.136921 (E_RNA) where: Base-Base interactions energy: -69.423 where: short stacking energy: -27.642 Base-Backbone interact. energy: -0.298 local terms energy: -44.415735 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -5.032 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -3.975 Dist. restrs. and SS energy: 10.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -127.149597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.149597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.507712 (E_RNA) where: Base-Base interactions energy: -79.324 where: short stacking energy: -29.432 Base-Backbone interact. energy: -0.289 local terms energy: -52.579071 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: -3.122 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -226.041333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.041333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.846199 (E_RNA) where: Base-Base interactions energy: -150.797 where: short stacking energy: -56.703 Base-Backbone interact. energy: -1.284 local terms energy: -75.497495 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -221.106345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.106345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.220421 (E_RNA) where: Base-Base interactions energy: -143.317 where: short stacking energy: -60.949 Base-Backbone interact. energy: -0.088 local terms energy: -78.027359 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -203.746988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.746988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.830318 (E_RNA) where: Base-Base interactions energy: -131.349 where: short stacking energy: -50.559 Base-Backbone interact. energy: -0.436 local terms energy: -72.045107 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -197.517974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.517974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.636900 (E_RNA) where: Base-Base interactions energy: -128.922 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.922 local terms energy: -70.585373 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -153.126118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.126118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.705891 (E_RNA) where: Base-Base interactions energy: -97.159 where: short stacking energy: -32.229 Base-Backbone interact. energy: -0.804 local terms energy: -57.742523 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 2.580 (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: 7 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -188.827242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.827242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.171104 (E_RNA) where: Base-Base interactions energy: -133.369 where: short stacking energy: -60.062 Base-Backbone interact. energy: 0.519 local terms energy: -58.320900 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -5.834 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 2.344 (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: 8 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -119.462529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.462529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.251450 (E_RNA) where: Base-Base interactions energy: -71.229 where: short stacking energy: -25.628 Base-Backbone interact. energy: -0.478 local terms energy: -54.544385 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 6.789 (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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -133.615927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.615927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.397601 (E_RNA) where: Base-Base interactions energy: -82.052 where: short stacking energy: -33.836 Base-Backbone interact. energy: -0.036 local terms energy: -58.485989 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 6.782 (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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -217.344283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.344283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.779250 (E_RNA) where: Base-Base interactions energy: -141.663 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.302 local terms energy: -75.814661 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -13.783 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -220.623153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.623153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.962633 (E_RNA) where: Base-Base interactions energy: -141.172 where: short stacking energy: -54.009 Base-Backbone interact. energy: -1.813 local terms energy: -77.976869 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -210.896413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.896413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.914699 (E_RNA) where: Base-Base interactions energy: -141.472 where: short stacking energy: -56.473 Base-Backbone interact. energy: -0.300 local terms energy: -69.591733 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -214.016696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.016696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.230988 (E_RNA) where: Base-Base interactions energy: -139.039 where: short stacking energy: -56.820 Base-Backbone interact. energy: -0.275 local terms energy: -75.237234 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -16.138 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -195.316744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.316744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.826186 (E_RNA) where: Base-Base interactions energy: -126.764 where: short stacking energy: -48.284 Base-Backbone interact. energy: 0.531 local terms energy: -70.592982 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -139.223432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.223432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.293352 (E_RNA) where: Base-Base interactions energy: -90.642 where: short stacking energy: -28.930 Base-Backbone interact. energy: -0.608 local terms energy: -53.042887 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -122.351661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.351661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.318348 (E_RNA) where: Base-Base interactions energy: -78.033 where: short stacking energy: -25.907 Base-Backbone interact. energy: -0.219 local terms energy: -48.343203 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -10.240 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -75.340719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.340719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.826892 (E_RNA) where: Base-Base interactions energy: -31.431 where: short stacking energy: -9.170 Base-Backbone interact. energy: 1.906 local terms energy: -55.301574 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -219.312879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.312879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.448161 (E_RNA) where: Base-Base interactions energy: -146.306 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.430 local terms energy: -72.712914 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -217.385599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.385599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.593397 (E_RNA) where: Base-Base interactions energy: -142.326 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.663 local terms energy: -74.603598 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -12.909 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -207.213395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.213395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.305344 (E_RNA) where: Base-Base interactions energy: -134.185 where: short stacking energy: -59.734 Base-Backbone interact. energy: -0.606 local terms energy: -74.618511 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -206.303957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.303957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.761448 (E_RNA) where: Base-Base interactions energy: -130.191 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.449 local terms energy: -76.121721 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -13.417 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: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -199.083822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.083822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.012976 (E_RNA) where: Base-Base interactions energy: -131.597 where: short stacking energy: -57.472 Base-Backbone interact. energy: -0.515 local terms energy: -67.900276 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -14.461 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -129.513719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.513719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.274973 (E_RNA) where: Base-Base interactions energy: -82.687 where: short stacking energy: -31.735 Base-Backbone interact. energy: 1.742 local terms energy: -56.330579 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -8.555 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -130.612959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.612959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.064586 (E_RNA) where: Base-Base interactions energy: -85.858 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.241 local terms energy: -47.832852 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -67.545676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.545676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.809862 (E_RNA) where: Base-Base interactions energy: -44.697 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.918 local terms energy: -45.194733 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 23.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -210.475864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.475864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.544325 (E_RNA) where: Base-Base interactions energy: -138.412 where: short stacking energy: -54.826 Base-Backbone interact. energy: -1.638 local terms energy: -70.607019 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -12.304 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -209.071910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.071910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.540856 (E_RNA) where: Base-Base interactions energy: -136.846 where: short stacking energy: -60.407 Base-Backbone interact. energy: 0.751 local terms energy: -73.446230 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -13.865 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -214.297409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.297409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.493792 (E_RNA) where: Base-Base interactions energy: -142.218 where: short stacking energy: -55.022 Base-Backbone interact. energy: -0.626 local terms energy: -71.710298 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -208.682323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.682323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.628252 (E_RNA) where: Base-Base interactions energy: -140.502 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.706 local terms energy: -68.420103 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -188.645322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.645322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.566604 (E_RNA) where: Base-Base interactions energy: -121.595 where: short stacking energy: -47.424 Base-Backbone interact. energy: -1.058 local terms energy: -66.914018 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -140.529958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.529958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.653557 (E_RNA) where: Base-Base interactions energy: -90.876 where: short stacking energy: -33.101 Base-Backbone interact. energy: 0.233 local terms energy: -57.010428 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -130.920843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.920843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.501456 (E_RNA) where: Base-Base interactions energy: -76.602 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.197 local terms energy: -59.702442 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 5.581 (S_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: 110 Temperature: 1.350000 Total energy: -43.721012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -43.721012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.666058 (E_RNA) where: Base-Base interactions energy: -15.088 where: short stacking energy: -3.700 Base-Backbone interact. energy: -0.800 local terms energy: -45.778634 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: 6.159 Dist. restrs. and SS energy: 17.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -227.201287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.201287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.589530 (E_RNA) where: Base-Base interactions energy: -146.492 where: short stacking energy: -54.022 Base-Backbone interact. energy: -2.214 local terms energy: -78.883453 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -14.914 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: 3 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -218.823302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.823302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.955235 (E_RNA) where: Base-Base interactions energy: -142.706 where: short stacking energy: -63.081 Base-Backbone interact. energy: -0.433 local terms energy: -76.816331 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -211.061492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.061492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.217460 (E_RNA) where: Base-Base interactions energy: -139.556 where: short stacking energy: -53.947 Base-Backbone interact. energy: -0.533 local terms energy: -71.549398 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -212.009521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.192361 (E_RNA) where: Base-Base interactions energy: -141.227 where: short stacking energy: -57.307 Base-Backbone interact. energy: 0.415 local terms energy: -71.380128 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -16.322 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: 4 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -186.442692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.442692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.615876 (E_RNA) where: Base-Base interactions energy: -124.392 where: short stacking energy: -46.927 Base-Backbone interact. energy: -1.341 local terms energy: -62.351175 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -112.388771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.388771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.038504 (E_RNA) where: Base-Base interactions energy: -64.053 where: short stacking energy: -19.151 Base-Backbone interact. energy: -0.422 local terms energy: -52.563536 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -111.590630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.590630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.339826 (E_RNA) where: Base-Base interactions energy: -72.937 where: short stacking energy: -19.841 Base-Backbone interact. energy: -0.692 local terms energy: -41.710385 where: bonds (distance) C4'-P energy: -8.584 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: 2.461 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -62.114275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.114275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.370882 (E_RNA) where: Base-Base interactions energy: -37.075 where: short stacking energy: -23.345 Base-Backbone interact. energy: -1.110 local terms energy: -48.185993 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: 3.114 Dist. restrs. and SS energy: 24.257 (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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -221.658158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.658158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.803029 (E_RNA) where: Base-Base interactions energy: -144.508 where: short stacking energy: -57.160 Base-Backbone interact. energy: -1.633 local terms energy: -75.661673 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -13.145 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -196.129968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.129968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.402365 (E_RNA) where: Base-Base interactions energy: -128.035 where: short stacking energy: -53.573 Base-Backbone interact. energy: -0.292 local terms energy: -69.076038 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -14.030 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -211.716641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.716641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.846413 (E_RNA) where: Base-Base interactions energy: -142.055 where: short stacking energy: -60.100 Base-Backbone interact. energy: -0.260 local terms energy: -69.531305 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -202.313914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.313914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.900178 (E_RNA) where: Base-Base interactions energy: -130.332 where: short stacking energy: -47.968 Base-Backbone interact. energy: -0.554 local terms energy: -74.272752 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -17.653 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -192.205472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.205472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.700674 (E_RNA) where: Base-Base interactions energy: -126.768 where: short stacking energy: -45.064 Base-Backbone interact. energy: -1.079 local terms energy: -64.854265 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -11.714 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: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -113.192098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.192098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.647534 (E_RNA) where: Base-Base interactions energy: -74.447 where: short stacking energy: -32.604 Base-Backbone interact. energy: -0.455 local terms energy: -51.346327 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 12.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -108.685224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.685224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.832912 (E_RNA) where: Base-Base interactions energy: -64.765 where: short stacking energy: -25.959 Base-Backbone interact. energy: -1.001 local terms energy: -57.066876 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -3.375 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 14.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -100.559568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.559568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.524421 (E_RNA) where: Base-Base interactions energy: -53.822 where: short stacking energy: -30.225 Base-Backbone interact. energy: 0.312 local terms energy: -57.013948 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -9.119 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -5.942 Dist. restrs. and SS energy: 9.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -223.037588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.037588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.127363 (E_RNA) where: Base-Base interactions energy: -144.378 where: short stacking energy: -47.411 Base-Backbone interact. energy: -1.522 local terms energy: -77.226830 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -13.124 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: 2 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -224.856724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.856724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.980947 (E_RNA) where: Base-Base interactions energy: -142.611 where: short stacking energy: -63.655 Base-Backbone interact. energy: -0.445 local terms energy: -81.924776 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -203.795300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.795300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.984375 (E_RNA) where: Base-Base interactions energy: -131.869 where: short stacking energy: -55.211 Base-Backbone interact. energy: -0.559 local terms energy: -72.584064 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -18.723 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -184.136430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.136430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.808253 (E_RNA) where: Base-Base interactions energy: -126.489 where: short stacking energy: -51.100 Base-Backbone interact. energy: 0.763 local terms energy: -65.082386 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -200.079556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.079556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.354985 (E_RNA) where: Base-Base interactions energy: -127.830 where: short stacking energy: -45.687 Base-Backbone interact. energy: -1.125 local terms energy: -72.156632 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -108.654575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.654575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.412223 (E_RNA) where: Base-Base interactions energy: -62.256 where: short stacking energy: -26.768 Base-Backbone interact. energy: 0.364 local terms energy: -55.520102 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -107.272338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.272338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.723629 (E_RNA) where: Base-Base interactions energy: -58.474 where: short stacking energy: -22.846 Base-Backbone interact. energy: -0.358 local terms energy: -54.892579 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -5.900 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -5.745 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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -80.989004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.989004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.605895 (E_RNA) where: Base-Base interactions energy: -50.061 where: short stacking energy: -17.997 Base-Backbone interact. energy: 0.785 local terms energy: -42.329573 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -220.688772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.688772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.828827 (E_RNA) where: Base-Base interactions energy: -142.658 where: short stacking energy: -54.708 Base-Backbone interact. energy: -1.155 local terms energy: -77.570363 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -225.220404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.220404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.617645 (E_RNA) where: Base-Base interactions energy: -149.502 where: short stacking energy: -58.964 Base-Backbone interact. energy: -0.516 local terms energy: -75.599894 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -17.053 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -208.756456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.756456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.131631 (E_RNA) where: Base-Base interactions energy: -133.812 where: short stacking energy: -52.460 Base-Backbone interact. energy: -0.455 local terms energy: -74.864611 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -206.859894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.859894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.627867 (E_RNA) where: Base-Base interactions energy: -139.599 where: short stacking energy: -48.382 Base-Backbone interact. energy: -0.327 local terms energy: -67.703712 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -204.750576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.750576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.810167 (E_RNA) where: Base-Base interactions energy: -134.776 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.906 local terms energy: -70.234427 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -107.338188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.350919 (E_RNA) where: Base-Base interactions energy: -71.742 where: short stacking energy: -22.938 Base-Backbone interact. energy: -0.716 local terms energy: -44.893064 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -5.232 flat angles P-C4'-P energy: -2.421 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 10.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -124.042324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.042324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.228705 (E_RNA) where: Base-Base interactions energy: -77.796 where: short stacking energy: -31.262 Base-Backbone interact. energy: -0.191 local terms energy: -53.241972 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -4.340 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -114.935218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.935218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.630207 (E_RNA) where: Base-Base interactions energy: -71.236 where: short stacking energy: -27.629 Base-Backbone interact. energy: -0.455 local terms energy: -53.938764 where: bonds (distance) C4'-P energy: -10.447 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -8.415 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 10.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -221.606489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.606489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.649632 (E_RNA) where: Base-Base interactions energy: -142.489 where: short stacking energy: -55.618 Base-Backbone interact. energy: -1.316 local terms energy: -78.743158 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -228.664760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.664760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.753313 (E_RNA) where: Base-Base interactions energy: -142.308 where: short stacking energy: -56.119 Base-Backbone interact. energy: -0.419 local terms energy: -86.026060 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -185.830798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.830798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.805940 (E_RNA) where: Base-Base interactions energy: -126.007 where: short stacking energy: -45.746 Base-Backbone interact. energy: -0.602 local terms energy: -61.197019 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 1.975 (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: 115 Temperature: 1.092857 Total energy: -220.624622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.624622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.950407 (E_RNA) where: Base-Base interactions energy: -144.065 where: short stacking energy: -57.987 Base-Backbone interact. energy: -0.426 local terms energy: -76.460017 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -183.916246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.916246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.142583 (E_RNA) where: Base-Base interactions energy: -124.828 where: short stacking energy: -45.060 Base-Backbone interact. energy: 0.039 local terms energy: -59.741930 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -121.566511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.566511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.523164 (E_RNA) where: Base-Base interactions energy: -77.451 where: short stacking energy: -28.154 Base-Backbone interact. energy: 0.164 local terms energy: -52.236311 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -101.679025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.679025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.551716 (E_RNA) where: Base-Base interactions energy: -61.455 where: short stacking energy: -19.584 Base-Backbone interact. energy: -0.845 local terms energy: -51.252231 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 11.873 (S_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: 115 Temperature: 1.350000 Total energy: -99.371088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.371088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.639224 (E_RNA) where: Base-Base interactions energy: -63.643 where: short stacking energy: -22.540 Base-Backbone interact. energy: -0.747 local terms energy: -42.249224 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -11.149 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: 1.048 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -218.212634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.212634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.376348 (E_RNA) where: Base-Base interactions energy: -142.648 where: short stacking energy: -51.179 Base-Backbone interact. energy: -0.494 local terms energy: -75.234661 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -214.221752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.221752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.879137 (E_RNA) where: Base-Base interactions energy: -144.804 where: short stacking energy: -55.463 Base-Backbone interact. energy: -1.671 local terms energy: -68.404532 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -14.230 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: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -216.885354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.885354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.261754 (E_RNA) where: Base-Base interactions energy: -148.902 where: short stacking energy: -63.103 Base-Backbone interact. energy: 0.682 local terms energy: -69.041364 where: bonds (distance) C4'-P energy: -10.612 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -21.388 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: 116 Temperature: 1.092857 Total energy: -178.407721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.407721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.046781 (E_RNA) where: Base-Base interactions energy: -121.789 where: short stacking energy: -47.287 Base-Backbone interact. energy: -0.449 local terms energy: -58.809022 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -191.711981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.711981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.083106 (E_RNA) where: Base-Base interactions energy: -130.280 where: short stacking energy: -52.456 Base-Backbone interact. energy: -0.411 local terms energy: -62.391908 where: bonds (distance) C4'-P energy: -9.510 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -11.029 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -134.776855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.776855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.551064 (E_RNA) where: Base-Base interactions energy: -87.183 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.832 local terms energy: -55.191718 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -2.507 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -116.985453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.985453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.902781 (E_RNA) where: Base-Base interactions energy: -72.629 where: short stacking energy: -27.623 Base-Backbone interact. energy: -0.916 local terms energy: -52.358291 where: bonds (distance) C4'-P energy: -9.515 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -110.492983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.492983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.134750 (E_RNA) where: Base-Base interactions energy: -70.716 where: short stacking energy: -19.817 Base-Backbone interact. energy: -0.876 local terms energy: -46.542900 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: 3.147 Dist. restrs. and SS energy: 7.642 (S_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: 117 Temperature: 0.900000 Total energy: -223.582695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.582695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.015705 (E_RNA) where: Base-Base interactions energy: -150.922 where: short stacking energy: -63.053 Base-Backbone interact. energy: -0.206 local terms energy: -72.888179 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -16.517 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: 7 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -211.454087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.454087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.103754 (E_RNA) where: Base-Base interactions energy: -141.211 where: short stacking energy: -67.060 Base-Backbone interact. energy: -0.328 local terms energy: -71.565422 where: bonds (distance) C4'-P energy: -10.458 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -21.008 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -205.883467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.883467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.913330 (E_RNA) where: Base-Base interactions energy: -144.366 where: short stacking energy: -48.947 Base-Backbone interact. energy: -0.492 local terms energy: -62.055267 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -9.262 Dist. restrs. and SS energy: 1.030 (S_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: 117 Temperature: 1.092857 Total energy: -192.159106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.159106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.420666 (E_RNA) where: Base-Base interactions energy: -130.585 where: short stacking energy: -50.069 Base-Backbone interact. energy: -0.527 local terms energy: -62.134582 where: bonds (distance) C4'-P energy: -10.815 bonds (distance) P-C4' energy: -9.860 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -182.220209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.220209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.902626 (E_RNA) where: Base-Base interactions energy: -115.327 where: short stacking energy: -50.134 Base-Backbone interact. energy: -0.749 local terms energy: -70.826657 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -11.223 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -134.910037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.910037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.522239 (E_RNA) where: Base-Base interactions energy: -86.159 where: short stacking energy: -28.847 Base-Backbone interact. energy: -0.893 local terms energy: -55.470105 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -5.276 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -6.061 Dist. restrs. and SS energy: 7.612 (S_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: 117 Temperature: 1.285714 Total energy: -92.509199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.509199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.322925 (E_RNA) where: Base-Base interactions energy: -67.952 where: short stacking energy: -20.137 Base-Backbone interact. energy: 1.054 local terms energy: -33.424421 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -1.463 tors. eta vs tors. theta energy: 3.619 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -94.920552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.920552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.280489 (E_RNA) where: Base-Base interactions energy: -51.153 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.512 local terms energy: -50.615293 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -7.366 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 7.360 (S_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: 118 Temperature: 0.900000 Total energy: -225.077907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.077907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.697885 (E_RNA) where: Base-Base interactions energy: -147.494 where: short stacking energy: -66.257 Base-Backbone interact. energy: -0.431 local terms energy: -77.773038 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -208.874976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.874976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.864303 (E_RNA) where: Base-Base interactions energy: -133.559 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.526 local terms energy: -77.779509 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -202.656121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.656121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.590882 (E_RNA) where: Base-Base interactions energy: -132.421 where: short stacking energy: -48.246 Base-Backbone interact. energy: 0.086 local terms energy: -71.642583 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -195.807208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.807208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.878472 (E_RNA) where: Base-Base interactions energy: -126.229 where: short stacking energy: -48.727 Base-Backbone interact. energy: 1.013 local terms energy: -71.662593 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -155.063216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.063216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.335922 (E_RNA) where: Base-Base interactions energy: -94.560 where: short stacking energy: -39.555 Base-Backbone interact. energy: -1.090 local terms energy: -64.686417 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 5.273 (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: 3 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -174.388433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.388433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.120065 (E_RNA) where: Base-Base interactions energy: -106.774 where: short stacking energy: -46.322 Base-Backbone interact. energy: -0.287 local terms energy: -70.444410 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -98.693812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.693812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.070477 (E_RNA) where: Base-Base interactions energy: -53.283 where: short stacking energy: -22.932 Base-Backbone interact. energy: -0.678 local terms energy: -51.110023 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -3.705 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -79.847413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.847413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.952973 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -22.701 Base-Backbone interact. energy: 0.133 local terms energy: -47.087134 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: 1.476 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -223.859312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.859312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.151242 (E_RNA) where: Base-Base interactions energy: -150.871 where: short stacking energy: -62.557 Base-Backbone interact. energy: -0.450 local terms energy: -72.829610 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -210.822558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.822558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.149467 (E_RNA) where: Base-Base interactions energy: -134.524 where: short stacking energy: -60.091 Base-Backbone interact. energy: -0.511 local terms energy: -77.115126 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -18.509 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: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -204.024606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.024606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.562857 (E_RNA) where: Base-Base interactions energy: -140.397 where: short stacking energy: -62.092 Base-Backbone interact. energy: -0.995 local terms energy: -64.149301 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -177.717972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.717972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.334391 (E_RNA) where: Base-Base interactions energy: -117.357 where: short stacking energy: -44.495 Base-Backbone interact. energy: -0.119 local terms energy: -62.857788 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -11.236 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -191.219868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.219868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.882709 (E_RNA) where: Base-Base interactions energy: -119.254 where: short stacking energy: -39.387 Base-Backbone interact. energy: -1.185 local terms energy: -72.510693 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -172.198822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.198822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.599063 (E_RNA) where: Base-Base interactions energy: -117.196 where: short stacking energy: -55.179 Base-Backbone interact. energy: -0.271 local terms energy: -59.888962 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -98.155455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.155455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.470781 (E_RNA) where: Base-Base interactions energy: -65.875 where: short stacking energy: -25.043 Base-Backbone interact. energy: -0.261 local terms energy: -39.334553 where: bonds (distance) C4'-P energy: -7.128 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -0.579 Dist. restrs. and SS energy: 7.315 (S_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: 119 Temperature: 1.350000 Total energy: -63.324518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.324518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.530788 (E_RNA) where: Base-Base interactions energy: -33.685 where: short stacking energy: -14.947 Base-Backbone interact. energy: 0.914 local terms energy: -44.760268 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: 2.864 Dist. restrs. and SS energy: 14.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -214.914282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.914282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.251690 (E_RNA) where: Base-Base interactions energy: -134.106 where: short stacking energy: -52.517 Base-Backbone interact. energy: -0.251 local terms energy: -83.704915 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -227.089834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.089834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.151210 (E_RNA) where: Base-Base interactions energy: -146.761 where: short stacking energy: -56.714 Base-Backbone interact. energy: -0.625 local terms energy: -79.765066 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -181.274150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.274150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.776885 (E_RNA) where: Base-Base interactions energy: -116.944 where: short stacking energy: -50.660 Base-Backbone interact. energy: -0.376 local terms energy: -66.485530 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -222.909223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.909223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.953887 (E_RNA) where: Base-Base interactions energy: -149.484 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.581 local terms energy: -73.654111 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -172.070214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.070214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.294307 (E_RNA) where: Base-Base interactions energy: -117.294 where: short stacking energy: -52.005 Base-Backbone interact. energy: -0.348 local terms energy: -58.651862 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -1.444 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -177.270406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.270406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.853460 (E_RNA) where: Base-Base interactions energy: -118.448 where: short stacking energy: -40.605 Base-Backbone interact. energy: -1.096 local terms energy: -59.309933 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 1.583 (S_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: 120 Temperature: 1.285714 Total energy: -63.657906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.657906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.035956 (E_RNA) where: Base-Base interactions energy: -47.207 where: short stacking energy: -21.160 Base-Backbone interact. energy: -0.774 local terms energy: -38.055083 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -1.854 tors. eta vs tors. theta energy: 3.149 Dist. restrs. and SS energy: 22.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -99.412428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.412428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.407578 (E_RNA) where: Base-Base interactions energy: -61.241 where: short stacking energy: -29.592 Base-Backbone interact. energy: -0.120 local terms energy: -49.046554 where: bonds (distance) C4'-P energy: -7.972 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -8.414 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 10.995 (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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -227.026067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.026067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.050002 (E_RNA) where: Base-Base interactions energy: -148.345 where: short stacking energy: -62.985 Base-Backbone interact. energy: -0.447 local terms energy: -80.126053 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -193.751510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.751510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.723979 (E_RNA) where: Base-Base interactions energy: -124.429 where: short stacking energy: -51.909 Base-Backbone interact. energy: -1.549 local terms energy: -70.746371 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 2.972 (S_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: 121 Temperature: 1.028571 Total energy: -217.404042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.404042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.049534 (E_RNA) where: Base-Base interactions energy: -140.001 where: short stacking energy: -64.276 Base-Backbone interact. energy: -1.077 local terms energy: -76.972145 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -226.979715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.979715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.010285 (E_RNA) where: Base-Base interactions energy: -148.777 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.641 local terms energy: -77.592398 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -17.430 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -192.120821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.120821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.232697 (E_RNA) where: Base-Base interactions energy: -114.308 where: short stacking energy: -47.435 Base-Backbone interact. energy: 1.287 local terms energy: -81.211677 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -181.999106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.999106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.291837 (E_RNA) where: Base-Base interactions energy: -112.137 where: short stacking energy: -44.326 Base-Backbone interact. energy: -0.764 local terms energy: -70.390731 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -105.191545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.191545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.656591 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -17.610 Base-Backbone interact. energy: -0.658 local terms energy: -47.611913 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -3.742 tors. eta vs tors. theta energy: -2.847 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -90.237294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.237294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.141271 (E_RNA) where: Base-Base interactions energy: -55.242 where: short stacking energy: -14.487 Base-Backbone interact. energy: 0.240 local terms energy: -42.140169 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -9.923 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: 0.964 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: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -214.205698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.205698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.106758 (E_RNA) where: Base-Base interactions energy: -140.516 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.251 local terms energy: -74.339904 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -19.405 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -194.361278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.361278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.378334 (E_RNA) where: Base-Base interactions energy: -121.917 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.642 local terms energy: -74.818497 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -204.973399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.973399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.125581 (E_RNA) where: Base-Base interactions energy: -133.417 where: short stacking energy: -51.337 Base-Backbone interact. energy: -0.905 local terms energy: -70.804297 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -10.346 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -209.135175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.135175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.121358 (E_RNA) where: Base-Base interactions energy: -146.066 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.747 local terms energy: -63.308156 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -195.731935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.731935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.079483 (E_RNA) where: Base-Base interactions energy: -134.345 where: short stacking energy: -50.538 Base-Backbone interact. energy: 0.304 local terms energy: -62.830803 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -7.025 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -192.337914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.337914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.187195 (E_RNA) where: Base-Base interactions energy: -125.722 where: short stacking energy: -54.944 Base-Backbone interact. energy: -0.209 local terms energy: -67.256140 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -14.954 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -122.070095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.070095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.869072 (E_RNA) where: Base-Base interactions energy: -71.353 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.437 local terms energy: -59.079019 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -83.865633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.865633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.170659 (E_RNA) where: Base-Base interactions energy: -52.236 where: short stacking energy: -14.555 Base-Backbone interact. energy: 2.147 local terms energy: -46.928691 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -10.813 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: 2.161 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -214.274971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.274971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588447 (E_RNA) where: Base-Base interactions energy: -134.757 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.141 local terms energy: -79.689757 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -221.195084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.195084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.438444 (E_RNA) where: Base-Base interactions energy: -152.982 where: short stacking energy: -62.421 Base-Backbone interact. energy: -1.083 local terms energy: -67.373649 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -178.428636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.428636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.058177 (E_RNA) where: Base-Base interactions energy: -116.921 where: short stacking energy: -42.348 Base-Backbone interact. energy: -0.600 local terms energy: -64.537250 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -8.216 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: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -190.041151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.041151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.183437 (E_RNA) where: Base-Base interactions energy: -119.949 where: short stacking energy: -48.010 Base-Backbone interact. energy: -0.650 local terms energy: -71.705146 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -206.916938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.916938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.456350 (E_RNA) where: Base-Base interactions energy: -132.323 where: short stacking energy: -52.567 Base-Backbone interact. energy: -0.780 local terms energy: -74.353534 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -14.874 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -179.175156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.175156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.286693 (E_RNA) where: Base-Base interactions energy: -111.039 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.304 local terms energy: -68.944199 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -18.632 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -130.405151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.405151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.554677 (E_RNA) where: Base-Base interactions energy: -73.842 where: short stacking energy: -31.149 Base-Backbone interact. energy: -1.039 local terms energy: -62.673327 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -90.448038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.448038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.082790 (E_RNA) where: Base-Base interactions energy: -55.158 where: short stacking energy: -17.452 Base-Backbone interact. energy: 0.638 local terms energy: -42.728393 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -8.216 flat angles P-C4'-P energy: -2.348 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -233.743206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.743206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.019338 (E_RNA) where: Base-Base interactions energy: -153.149 where: short stacking energy: -68.419 Base-Backbone interact. energy: -0.543 local terms energy: -80.328296 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -17.715 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: 7 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -215.960727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.960727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.108696 (E_RNA) where: Base-Base interactions energy: -148.975 where: short stacking energy: -66.114 Base-Backbone interact. energy: -0.510 local terms energy: -66.623137 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -16.773 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: 6 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -210.310225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.310225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.660507 (E_RNA) where: Base-Base interactions energy: -138.205 where: short stacking energy: -58.988 Base-Backbone interact. energy: -0.634 local terms energy: -71.821585 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -15.066 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -171.544316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.544316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.781726 (E_RNA) where: Base-Base interactions energy: -117.715 where: short stacking energy: -44.527 Base-Backbone interact. energy: -0.131 local terms energy: -58.935753 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -2.273 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 5.237 (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: 3 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -186.475577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.475577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.122810 (E_RNA) where: Base-Base interactions energy: -110.405 where: short stacking energy: -57.175 Base-Backbone interact. energy: -0.198 local terms energy: -78.520183 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -191.013619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.013619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.152244 (E_RNA) where: Base-Base interactions energy: -125.022 where: short stacking energy: -47.748 Base-Backbone interact. energy: -0.645 local terms energy: -65.485150 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -121.098942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.098942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.738423 (E_RNA) where: Base-Base interactions energy: -76.904 where: short stacking energy: -26.155 Base-Backbone interact. energy: -0.334 local terms energy: -48.500701 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 4.639 (S_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: 124 Temperature: 1.350000 Total energy: -69.377727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.377727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.919783 (E_RNA) where: Base-Base interactions energy: -30.003 where: short stacking energy: -18.333 Base-Backbone interact. energy: -0.140 local terms energy: -53.777025 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: 0.015 Dist. restrs. and SS energy: 14.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -224.537659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.537659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.566552 (E_RNA) where: Base-Base interactions energy: -146.379 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.931 local terms energy: -77.256362 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -196.694877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.694877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.789915 (E_RNA) where: Base-Base interactions energy: -129.646 where: short stacking energy: -49.116 Base-Backbone interact. energy: -1.776 local terms energy: -66.367602 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -13.517 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: 7 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -212.459953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.459953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.791316 (E_RNA) where: Base-Base interactions energy: -146.955 where: short stacking energy: -57.125 Base-Backbone interact. energy: -0.007 local terms energy: -66.163657 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -197.323397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.323397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.781075 (E_RNA) where: Base-Base interactions energy: -131.750 where: short stacking energy: -53.609 Base-Backbone interact. energy: 0.661 local terms energy: -67.691906 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 1.458 (S_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: 125 Temperature: 1.157143 Total energy: -158.101331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.101331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.688546 (E_RNA) where: Base-Base interactions energy: -107.463 where: short stacking energy: -41.608 Base-Backbone interact. energy: -0.698 local terms energy: -54.527478 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -11.557 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -192.290213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.290213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.419379 (E_RNA) where: Base-Base interactions energy: -129.461 where: short stacking energy: -60.492 Base-Backbone interact. energy: -0.689 local terms energy: -63.268753 where: bonds (distance) C4'-P energy: -10.746 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -130.024110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.024110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.551732 (E_RNA) where: Base-Base interactions energy: -83.649 where: short stacking energy: -28.298 Base-Backbone interact. energy: 1.578 local terms energy: -54.056228 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -2.783 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -74.741727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.741727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.618115 (E_RNA) where: Base-Base interactions energy: -39.966 where: short stacking energy: -29.145 Base-Backbone interact. energy: 0.208 local terms energy: -51.860102 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -11.530 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -0.470 Dist. restrs. and SS energy: 16.876 (S_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: -222.965407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.965407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.033725 (E_RNA) where: Base-Base interactions energy: -144.546 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.520 local terms energy: -77.967918 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -198.042898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.042898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.297090 (E_RNA) where: Base-Base interactions energy: -132.762 where: short stacking energy: -53.002 Base-Backbone interact. energy: -0.889 local terms energy: -64.808257 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.254 (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: 3 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -216.184570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.184570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.088363 (E_RNA) where: Base-Base interactions energy: -145.949 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.280 local terms energy: -70.858650 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -11.776 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -19.165 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: 7 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -194.549680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.549680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.962067 (E_RNA) where: Base-Base interactions energy: -130.729 where: short stacking energy: -52.710 Base-Backbone interact. energy: 1.072 local terms energy: -67.232454 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -198.935491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.935491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.976695 (E_RNA) where: Base-Base interactions energy: -138.685 where: short stacking energy: -54.844 Base-Backbone interact. energy: -0.645 local terms energy: -59.646818 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -155.540922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.540922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.889646 (E_RNA) where: Base-Base interactions energy: -113.956 where: short stacking energy: -43.841 Base-Backbone interact. energy: -0.344 local terms energy: -47.589203 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -6.867 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -155.704605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.704605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.313229 (E_RNA) where: Base-Base interactions energy: -97.138 where: short stacking energy: -43.974 Base-Backbone interact. energy: 1.186 local terms energy: -64.361199 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -81.883738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.883738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.544129 (E_RNA) where: Base-Base interactions energy: -45.148 where: short stacking energy: -17.080 Base-Backbone interact. energy: -0.413 local terms energy: -45.287971 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 8.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -238.147457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.147457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.180655 (E_RNA) where: Base-Base interactions energy: -155.900 where: short stacking energy: -67.646 Base-Backbone interact. energy: -1.027 local terms energy: -81.253490 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -14.844 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: 127 Temperature: 0.964286 Total energy: -210.881850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.881850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.337693 (E_RNA) where: Base-Base interactions energy: -140.838 where: short stacking energy: -57.188 Base-Backbone interact. energy: 0.396 local terms energy: -70.896171 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -204.957921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.957921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.202084 (E_RNA) where: Base-Base interactions energy: -129.686 where: short stacking energy: -46.577 Base-Backbone interact. energy: 0.113 local terms energy: -75.629282 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -13.241 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -209.570624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.570624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.098641 (E_RNA) where: Base-Base interactions energy: -136.558 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.597 local terms energy: -72.943340 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -181.202648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.202648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.601977 (E_RNA) where: Base-Base interactions energy: -128.435 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.446 local terms energy: -55.479466 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -10.612 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -151.659366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.659366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.811874 (E_RNA) where: Base-Base interactions energy: -98.307 where: short stacking energy: -31.467 Base-Backbone interact. energy: -0.350 local terms energy: -59.154595 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -145.058617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.058617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.690796 (E_RNA) where: Base-Base interactions energy: -102.959 where: short stacking energy: -42.180 Base-Backbone interact. energy: -0.572 local terms energy: -45.159685 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -75.924267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.924267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.923835 (E_RNA) where: Base-Base interactions energy: -37.914 where: short stacking energy: -28.363 Base-Backbone interact. energy: -0.498 local terms energy: -52.623127 where: bonds (distance) C4'-P energy: -8.273 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -228.496368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.496368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.195646 (E_RNA) where: Base-Base interactions energy: -152.162 where: short stacking energy: -68.117 Base-Backbone interact. energy: -1.426 local terms energy: -75.607916 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -14.759 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: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -207.187209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.187209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.588406 (E_RNA) where: Base-Base interactions energy: -134.568 where: short stacking energy: -51.958 Base-Backbone interact. energy: -0.600 local terms energy: -72.420634 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -198.231424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.231424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.232756 (E_RNA) where: Base-Base interactions energy: -129.022 where: short stacking energy: -53.610 Base-Backbone interact. energy: -0.420 local terms energy: -69.790080 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -205.135576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.135576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.708361 (E_RNA) where: Base-Base interactions energy: -136.259 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.430 local terms energy: -69.019399 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -13.703 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -159.291449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.291449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.044014 (E_RNA) where: Base-Base interactions energy: -101.705 where: short stacking energy: -44.373 Base-Backbone interact. energy: -0.502 local terms energy: -61.836956 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -172.883273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.883273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.886341 (E_RNA) where: Base-Base interactions energy: -119.588 where: short stacking energy: -52.223 Base-Backbone interact. energy: -0.188 local terms energy: -59.843960 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -173.942839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.942839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.830380 (E_RNA) where: Base-Base interactions energy: -102.424 where: short stacking energy: -39.035 Base-Backbone interact. energy: 0.897 local terms energy: -75.170850 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -52.747158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.747158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.467986 (E_RNA) where: Base-Base interactions energy: -25.429 where: short stacking energy: -17.543 Base-Backbone interact. energy: 0.381 local terms energy: -45.420240 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -0.807 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 17.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -219.640546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.640546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.388118 (E_RNA) where: Base-Base interactions energy: -146.597 where: short stacking energy: -57.937 Base-Backbone interact. energy: -0.833 local terms energy: -72.957987 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -207.458330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.458330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.817954 (E_RNA) where: Base-Base interactions energy: -133.955 where: short stacking energy: -49.402 Base-Backbone interact. energy: -0.299 local terms energy: -74.564226 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -15.215 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -197.399034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.399034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.808332 (E_RNA) where: Base-Base interactions energy: -132.892 where: short stacking energy: -51.989 Base-Backbone interact. energy: 0.592 local terms energy: -65.508971 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -10.861 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: 1 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -166.669877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.669877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.855738 (E_RNA) where: Base-Base interactions energy: -101.641 where: short stacking energy: -43.811 Base-Backbone interact. energy: -0.753 local terms energy: -68.461348 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -183.368270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.368270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.114868 (E_RNA) where: Base-Base interactions energy: -120.789 where: short stacking energy: -46.534 Base-Backbone interact. energy: -0.307 local terms energy: -64.019672 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -166.502312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.502312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.442460 (E_RNA) where: Base-Base interactions energy: -112.973 where: short stacking energy: -43.662 Base-Backbone interact. energy: -0.361 local terms energy: -61.171062 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -169.667022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.667022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.197212 (E_RNA) where: Base-Base interactions energy: -113.888 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.372 local terms energy: -63.847417 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -10.040 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.910 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -83.563893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.563893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.508389 (E_RNA) where: Base-Base interactions energy: -53.058 where: short stacking energy: -25.746 Base-Backbone interact. energy: -0.762 local terms energy: -44.033661 where: bonds (distance) C4'-P energy: -10.378 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -215.458008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.458008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.549370 (E_RNA) where: Base-Base interactions energy: -143.872 where: short stacking energy: -63.739 Base-Backbone interact. energy: -0.310 local terms energy: -72.367014 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -13.742 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -226.704774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.704774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.950383 (E_RNA) where: Base-Base interactions energy: -152.279 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.694 local terms energy: -73.978204 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -13.333 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: 130 Temperature: 1.028571 Total energy: -203.375511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.375511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.614220 (E_RNA) where: Base-Base interactions energy: -127.812 where: short stacking energy: -49.309 Base-Backbone interact. energy: -0.449 local terms energy: -75.722598 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -180.222824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.222824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.221331 (E_RNA) where: Base-Base interactions energy: -114.832 where: short stacking energy: -51.886 Base-Backbone interact. energy: -0.398 local terms energy: -68.990860 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 3.999 (S_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: 130 Temperature: 1.157143 Total energy: -175.958371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.958371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.561641 (E_RNA) where: Base-Base interactions energy: -119.948 where: short stacking energy: -45.114 Base-Backbone interact. energy: 0.264 local terms energy: -62.143338 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.266 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -175.041983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.041983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.443529 (E_RNA) where: Base-Base interactions energy: -118.042 where: short stacking energy: -45.755 Base-Backbone interact. energy: 2.134 local terms energy: -60.536119 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -9.426 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -177.209407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.209407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.369884 (E_RNA) where: Base-Base interactions energy: -105.390 where: short stacking energy: -43.488 Base-Backbone interact. energy: 0.318 local terms energy: -76.118886 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -107.443458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.443458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.023976 (E_RNA) where: Base-Base interactions energy: -62.726 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.936 local terms energy: -50.361891 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 6.581 (S_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: 131 Temperature: 0.900000 Total energy: -222.176849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.176849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.327031 (E_RNA) where: Base-Base interactions energy: -146.429 where: short stacking energy: -60.634 Base-Backbone interact. energy: -0.180 local terms energy: -76.081385 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -228.352750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.352750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.877765 (E_RNA) where: Base-Base interactions energy: -149.917 where: short stacking energy: -66.892 Base-Backbone interact. energy: -1.504 local terms energy: -77.456718 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -192.518288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.518288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.191469 (E_RNA) where: Base-Base interactions energy: -129.667 where: short stacking energy: -46.512 Base-Backbone interact. energy: -0.659 local terms energy: -62.865171 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -197.844587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.844587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.426856 (E_RNA) where: Base-Base interactions energy: -131.329 where: short stacking energy: -50.090 Base-Backbone interact. energy: -0.380 local terms energy: -68.777731 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -172.257267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.257267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.622854 (E_RNA) where: Base-Base interactions energy: -100.136 where: short stacking energy: -39.689 Base-Backbone interact. energy: -0.591 local terms energy: -75.895740 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -188.795298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.795298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.971480 (E_RNA) where: Base-Base interactions energy: -123.623 where: short stacking energy: -47.429 Base-Backbone interact. energy: -0.247 local terms energy: -66.152498 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -170.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.694951 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -47.748 Base-Backbone interact. energy: 2.335 local terms energy: -53.038912 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -116.551374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.551374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.557053 (E_RNA) where: Base-Base interactions energy: -77.788 where: short stacking energy: -20.769 Base-Backbone interact. energy: -0.370 local terms energy: -47.398972 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -213.596207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.596207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.493599 (E_RNA) where: Base-Base interactions energy: -139.708 where: short stacking energy: -53.834 Base-Backbone interact. energy: -0.369 local terms energy: -74.416540 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -13.644 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: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -219.980790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.980790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.242297 (E_RNA) where: Base-Base interactions energy: -143.186 where: short stacking energy: -59.003 Base-Backbone interact. energy: -1.937 local terms energy: -75.118910 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -201.114806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.114806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.744812 (E_RNA) where: Base-Base interactions energy: -129.127 where: short stacking energy: -52.774 Base-Backbone interact. energy: -0.670 local terms energy: -72.947340 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 1.630 (S_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: 132 Temperature: 1.092857 Total energy: -185.641387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.641387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.807358 (E_RNA) where: Base-Base interactions energy: -119.175 where: short stacking energy: -35.558 Base-Backbone interact. energy: -1.188 local terms energy: -65.710582 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -177.933058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.933058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.954727 (E_RNA) where: Base-Base interactions energy: -114.602 where: short stacking energy: -43.389 Base-Backbone interact. energy: -0.732 local terms energy: -63.620720 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -9.764 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -12.962 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -173.896479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.896479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.621047 (E_RNA) where: Base-Base interactions energy: -106.757 where: short stacking energy: -43.403 Base-Backbone interact. energy: -1.130 local terms energy: -69.733846 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -95.546196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.546196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.527783 (E_RNA) where: Base-Base interactions energy: -58.948 where: short stacking energy: -19.131 Base-Backbone interact. energy: -0.685 local terms energy: -48.895048 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: 3.249 Dist. restrs. and SS energy: 12.982 (S_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: 132 Temperature: 1.350000 Total energy: -171.892449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.892449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.972301 (E_RNA) where: Base-Base interactions energy: -115.920 where: short stacking energy: -46.928 Base-Backbone interact. energy: -0.329 local terms energy: -57.723409 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -14.173 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -232.055978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.055978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.169096 (E_RNA) where: Base-Base interactions energy: -157.254 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.127 local terms energy: -74.788765 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -16.797 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: 5 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -216.252509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.252509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.919709 (E_RNA) where: Base-Base interactions energy: -143.363 where: short stacking energy: -57.252 Base-Backbone interact. energy: -0.882 local terms energy: -72.674665 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -12.776 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -208.531965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.531965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.943630 (E_RNA) where: Base-Base interactions energy: -132.496 where: short stacking energy: -55.030 Base-Backbone interact. energy: -0.473 local terms energy: -76.529984 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -187.226689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.226689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.255547 (E_RNA) where: Base-Base interactions energy: -125.846 where: short stacking energy: -39.613 Base-Backbone interact. energy: 0.167 local terms energy: -62.737532 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -175.098702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.098702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.791235 (E_RNA) where: Base-Base interactions energy: -121.256 where: short stacking energy: -48.404 Base-Backbone interact. energy: -0.514 local terms energy: -57.205029 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -8.721 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -155.639042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.639042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.751805 (E_RNA) where: Base-Base interactions energy: -105.876 where: short stacking energy: -42.785 Base-Backbone interact. energy: -1.181 local terms energy: -54.555327 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -128.030117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.030117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.339039 (E_RNA) where: Base-Base interactions energy: -71.395 where: short stacking energy: -28.444 Base-Backbone interact. energy: -0.425 local terms energy: -60.526347 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: 1.678 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -177.859237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.859237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.188302 (E_RNA) where: Base-Base interactions energy: -110.466 where: short stacking energy: -47.422 Base-Backbone interact. energy: 0.231 local terms energy: -68.952480 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -221.734616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.734616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.383075 (E_RNA) where: Base-Base interactions energy: -144.791 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.365 local terms energy: -77.227282 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -217.985961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.985961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.375277 (E_RNA) where: Base-Base interactions energy: -143.388 where: short stacking energy: -62.097 Base-Backbone interact. energy: -0.494 local terms energy: -74.492910 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -198.301379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.301379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.507278 (E_RNA) where: Base-Base interactions energy: -129.243 where: short stacking energy: -43.608 Base-Backbone interact. energy: -0.752 local terms energy: -68.512154 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -204.062612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.151537 (E_RNA) where: Base-Base interactions energy: -139.889 where: short stacking energy: -58.084 Base-Backbone interact. energy: -1.560 local terms energy: -62.701905 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -2.905 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -165.957582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.957582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.644922 (E_RNA) where: Base-Base interactions energy: -115.590 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.418 local terms energy: -54.714368 where: bonds (distance) C4'-P energy: -10.018 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -148.809602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.809602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.746675 (E_RNA) where: Base-Base interactions energy: -83.763 where: short stacking energy: -32.583 Base-Backbone interact. energy: -0.737 local terms energy: -67.695771 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -9.804 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -156.372090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.372090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.723732 (E_RNA) where: Base-Base interactions energy: -95.099 where: short stacking energy: -41.454 Base-Backbone interact. energy: -0.090 local terms energy: -63.534955 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -14.146 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 2.352 (S_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: 134 Temperature: 1.350000 Total energy: -126.750778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.750778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.385292 (E_RNA) where: Base-Base interactions energy: -83.975 where: short stacking energy: -30.009 Base-Backbone interact. energy: -0.867 local terms energy: -49.719703 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -10.612 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -222.340678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.340678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.914072 (E_RNA) where: Base-Base interactions energy: -145.832 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.141 local terms energy: -76.941649 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -14.571 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -215.709998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.709998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.779850 (E_RNA) where: Base-Base interactions energy: -146.446 where: short stacking energy: -60.674 Base-Backbone interact. energy: 0.634 local terms energy: -70.372348 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -13.853 Dist. restrs. and SS energy: 0.070 (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: 6 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -199.279483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.279483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.648139 (E_RNA) where: Base-Base interactions energy: -125.570 where: short stacking energy: -48.234 Base-Backbone interact. energy: -0.905 local terms energy: -73.295262 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -213.244398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.244398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.510681 (E_RNA) where: Base-Base interactions energy: -139.501 where: short stacking energy: -59.806 Base-Backbone interact. energy: -0.958 local terms energy: -74.051960 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -191.784227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.784227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.698310 (E_RNA) where: Base-Base interactions energy: -140.641 where: short stacking energy: -50.700 Base-Backbone interact. energy: -1.170 local terms energy: -51.887728 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -5.273 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -9.767 Dist. restrs. and SS energy: 1.914 (S_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: 135 Temperature: 1.221429 Total energy: -141.773357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.773357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.491058 (E_RNA) where: Base-Base interactions energy: -94.187 where: short stacking energy: -32.282 Base-Backbone interact. energy: 0.917 local terms energy: -53.084995 where: bonds (distance) C4'-P energy: -8.722 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -177.862709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.862709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.470778 (E_RNA) where: Base-Base interactions energy: -116.681 where: short stacking energy: -50.065 Base-Backbone interact. energy: -0.218 local terms energy: -63.572017 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -105.111456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.111456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.155253 (E_RNA) where: Base-Base interactions energy: -59.323 where: short stacking energy: -21.346 Base-Backbone interact. energy: -0.687 local terms energy: -54.092644 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -4.173 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -225.846572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.846572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.985255 (E_RNA) where: Base-Base interactions energy: -149.314 where: short stacking energy: -56.373 Base-Backbone interact. energy: -0.745 local terms energy: -75.925942 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -221.581024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.581024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.694650 (E_RNA) where: Base-Base interactions energy: -148.517 where: short stacking energy: -60.680 Base-Backbone interact. energy: -0.342 local terms energy: -72.835476 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -206.695311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.695311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.800377 (E_RNA) where: Base-Base interactions energy: -138.760 where: short stacking energy: -57.919 Base-Backbone interact. energy: -0.698 local terms energy: -68.342169 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -15.180 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -191.195271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.195271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.420920 (E_RNA) where: Base-Base interactions energy: -134.585 where: short stacking energy: -49.670 Base-Backbone interact. energy: -1.320 local terms energy: -57.832105 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -189.482801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.482801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884829 (E_RNA) where: Base-Base interactions energy: -124.229 where: short stacking energy: -44.460 Base-Backbone interact. energy: -0.874 local terms energy: -65.781787 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -155.632300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.632300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.194932 (E_RNA) where: Base-Base interactions energy: -108.931 where: short stacking energy: -41.395 Base-Backbone interact. energy: -0.999 local terms energy: -51.264502 where: bonds (distance) C4'-P energy: -4.866 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: 5.563 (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: 3 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -172.882196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.882196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.133670 (E_RNA) where: Base-Base interactions energy: -114.247 where: short stacking energy: -49.253 Base-Backbone interact. energy: 0.657 local terms energy: -60.543407 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -9.277 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -102.304117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.304117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.492189 (E_RNA) where: Base-Base interactions energy: -61.480 where: short stacking energy: -20.557 Base-Backbone interact. energy: -0.743 local terms energy: -46.269000 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -1.456 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -242.913581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.913581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.154128 (E_RNA) where: Base-Base interactions energy: -164.647 where: short stacking energy: -68.627 Base-Backbone interact. energy: 0.418 local terms energy: -78.924608 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -214.149700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.149700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.523020 (E_RNA) where: Base-Base interactions energy: -140.883 where: short stacking energy: -57.228 Base-Backbone interact. energy: -0.668 local terms energy: -72.972254 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -211.285802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.285802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.497012 (E_RNA) where: Base-Base interactions energy: -142.623 where: short stacking energy: -59.288 Base-Backbone interact. energy: -0.264 local terms energy: -69.547328 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -197.560117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.560117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.802488 (E_RNA) where: Base-Base interactions energy: -129.869 where: short stacking energy: -54.123 Base-Backbone interact. energy: -1.124 local terms energy: -66.808818 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -9.828 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -12.910 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: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -187.940250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.940250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.230438 (E_RNA) where: Base-Base interactions energy: -123.186 where: short stacking energy: -42.605 Base-Backbone interact. energy: -1.184 local terms energy: -64.860778 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 1.290 (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: 3 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -166.708702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.708702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.760966 (E_RNA) where: Base-Base interactions energy: -107.254 where: short stacking energy: -42.596 Base-Backbone interact. energy: 0.349 local terms energy: -62.855686 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -139.543357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.543357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.039457 (E_RNA) where: Base-Base interactions energy: -86.192 where: short stacking energy: -29.247 Base-Backbone interact. energy: -1.607 local terms energy: -57.157919 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -94.859844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.859844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.689092 (E_RNA) where: Base-Base interactions energy: -55.949 where: short stacking energy: -20.467 Base-Backbone interact. energy: -0.516 local terms energy: -45.223368 where: bonds (distance) C4'-P energy: -8.439 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 6.829 (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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -220.849541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.849541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.951080 (E_RNA) where: Base-Base interactions energy: -146.343 where: short stacking energy: -55.845 Base-Backbone interact. energy: -1.330 local terms energy: -73.278112 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -216.331200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.331200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.362526 (E_RNA) where: Base-Base interactions energy: -139.397 where: short stacking energy: -60.585 Base-Backbone interact. energy: -0.600 local terms energy: -77.612898 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -214.723056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.723056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.871317 (E_RNA) where: Base-Base interactions energy: -147.868 where: short stacking energy: -59.936 Base-Backbone interact. energy: -0.680 local terms energy: -66.322507 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -190.393960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.393960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.762998 (E_RNA) where: Base-Base interactions energy: -121.798 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.598 local terms energy: -68.367051 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -11.218 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -190.157781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.157781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.144819 (E_RNA) where: Base-Base interactions energy: -129.051 where: short stacking energy: -47.720 Base-Backbone interact. energy: -0.386 local terms energy: -63.007950 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -184.694333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.694333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.223349 (E_RNA) where: Base-Base interactions energy: -121.578 where: short stacking energy: -51.664 Base-Backbone interact. energy: -0.233 local terms energy: -65.412839 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -13.403 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: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -140.602870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.602870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.576030 (E_RNA) where: Base-Base interactions energy: -93.533 where: short stacking energy: -26.902 Base-Backbone interact. energy: -0.997 local terms energy: -50.045976 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -13.221 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 3.973 (S_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: 138 Temperature: 1.350000 Total energy: -110.947867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.947867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.595570 (E_RNA) where: Base-Base interactions energy: -64.156 where: short stacking energy: -21.481 Base-Backbone interact. energy: -0.271 local terms energy: -51.355785 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -0.525 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -217.600844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.600844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.261527 (E_RNA) where: Base-Base interactions energy: -147.273 where: short stacking energy: -60.811 Base-Backbone interact. energy: 0.232 local terms energy: -72.185113 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -223.753928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.753928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.781833 (E_RNA) where: Base-Base interactions energy: -146.369 where: short stacking energy: -58.809 Base-Backbone interact. energy: -0.135 local terms energy: -77.278335 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -12.414 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -214.456175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.456175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.754379 (E_RNA) where: Base-Base interactions energy: -143.727 where: short stacking energy: -53.281 Base-Backbone interact. energy: -0.366 local terms energy: -70.660831 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -13.829 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: 139 Temperature: 1.092857 Total energy: -198.101180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.101180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.175662 (E_RNA) where: Base-Base interactions energy: -134.412 where: short stacking energy: -49.978 Base-Backbone interact. energy: -1.619 local terms energy: -62.144890 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -12.486 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -181.362061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.362061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.072837 (E_RNA) where: Base-Base interactions energy: -120.685 where: short stacking energy: -50.269 Base-Backbone interact. energy: -0.878 local terms energy: -62.509835 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -11.665 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -167.306307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.306307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.229094 (E_RNA) where: Base-Base interactions energy: -105.903 where: short stacking energy: -40.387 Base-Backbone interact. energy: -0.081 local terms energy: -64.245886 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -7.730 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: 1 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -156.753854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.753854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.823688 (E_RNA) where: Base-Base interactions energy: -106.664 where: short stacking energy: -41.754 Base-Backbone interact. energy: -0.916 local terms energy: -53.243490 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -3.901 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -131.042791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.042791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.639127 (E_RNA) where: Base-Base interactions energy: -81.439 where: short stacking energy: -32.073 Base-Backbone interact. energy: -0.130 local terms energy: -54.070715 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -7.591 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -2.603 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -225.052840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.052840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.183126 (E_RNA) where: Base-Base interactions energy: -149.885 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.571 local terms energy: -75.364688 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -214.401526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.401526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.643476 (E_RNA) where: Base-Base interactions energy: -142.303 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.778 local terms energy: -71.628749 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -212.119986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.119986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.636315 (E_RNA) where: Base-Base interactions energy: -143.829 where: short stacking energy: -60.288 Base-Backbone interact. energy: -0.168 local terms energy: -70.866450 where: bonds (distance) C4'-P energy: -9.640 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -196.750327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.750327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.813079 (E_RNA) where: Base-Base interactions energy: -133.681 where: short stacking energy: -43.010 Base-Backbone interact. energy: -1.660 local terms energy: -61.471747 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -183.490223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.490223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.016373 (E_RNA) where: Base-Base interactions energy: -114.938 where: short stacking energy: -40.237 Base-Backbone interact. energy: -0.700 local terms energy: -69.378256 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -8.350 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -180.983262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.983262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.233988 (E_RNA) where: Base-Base interactions energy: -113.644 where: short stacking energy: -49.147 Base-Backbone interact. energy: -0.187 local terms energy: -71.402720 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -14.142 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -169.357349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.357349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.846933 (E_RNA) where: Base-Base interactions energy: -118.325 where: short stacking energy: -39.552 Base-Backbone interact. energy: -0.626 local terms energy: -52.361974 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -141.695841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.695841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.916004 (E_RNA) where: Base-Base interactions energy: -98.205 where: short stacking energy: -32.320 Base-Backbone interact. energy: -0.407 local terms energy: -45.304122 where: bonds (distance) C4'-P energy: -7.264 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -216.602824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.602824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.700929 (E_RNA) where: Base-Base interactions energy: -144.579 where: short stacking energy: -59.923 Base-Backbone interact. energy: -0.571 local terms energy: -72.740010 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -225.666731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.666731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.393212 (E_RNA) where: Base-Base interactions energy: -147.593 where: short stacking energy: -68.305 Base-Backbone interact. energy: -0.400 local terms energy: -79.646377 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -208.089954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.089954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.385372 (E_RNA) where: Base-Base interactions energy: -139.095 where: short stacking energy: -58.216 Base-Backbone interact. energy: -0.851 local terms energy: -68.438629 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -9.800 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -185.929941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.929941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.068147 (E_RNA) where: Base-Base interactions energy: -122.403 where: short stacking energy: -43.129 Base-Backbone interact. energy: -1.148 local terms energy: -65.516566 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -195.947840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.947840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.360578 (E_RNA) where: Base-Base interactions energy: -134.854 where: short stacking energy: -53.013 Base-Backbone interact. energy: -0.860 local terms energy: -60.776937 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: 0.413 (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: 1 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -179.151191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.151191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.479500 (E_RNA) where: Base-Base interactions energy: -124.509 where: short stacking energy: -42.120 Base-Backbone interact. energy: -0.642 local terms energy: -55.814914 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -165.195824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.195824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.382058 (E_RNA) where: Base-Base interactions energy: -112.971 where: short stacking energy: -42.453 Base-Backbone interact. energy: -0.205 local terms energy: -54.206605 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -8.077 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -122.142103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.142103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.155079 (E_RNA) where: Base-Base interactions energy: -73.904 where: short stacking energy: -27.432 Base-Backbone interact. energy: -0.557 local terms energy: -54.232506 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 6.013 (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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -230.172464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.172464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.229340 (E_RNA) where: Base-Base interactions energy: -146.664 where: short stacking energy: -60.015 Base-Backbone interact. energy: -0.258 local terms energy: -83.889075 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -213.908075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.908075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.190854 (E_RNA) where: Base-Base interactions energy: -140.562 where: short stacking energy: -56.577 Base-Backbone interact. energy: -1.758 local terms energy: -73.637694 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -17.425 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -204.405397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.405397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.339006 (E_RNA) where: Base-Base interactions energy: -126.952 where: short stacking energy: -51.621 Base-Backbone interact. energy: 0.600 local terms energy: -81.657173 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -191.996999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.996999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.118155 (E_RNA) where: Base-Base interactions energy: -132.150 where: short stacking energy: -44.579 Base-Backbone interact. energy: -1.212 local terms energy: -62.311269 where: bonds (distance) C4'-P energy: -8.818 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -193.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.942923 (E_RNA) where: Base-Base interactions energy: -125.213 where: short stacking energy: -40.879 Base-Backbone interact. energy: 2.279 local terms energy: -72.008929 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -159.853412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.853412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.435016 (E_RNA) where: Base-Base interactions energy: -105.616 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.325 local terms energy: -60.273377 where: bonds (distance) C4'-P energy: -12.005 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -156.521427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.521427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.070679 (E_RNA) where: Base-Base interactions energy: -103.685 where: short stacking energy: -33.354 Base-Backbone interact. energy: -0.308 local terms energy: -54.077600 where: bonds (distance) C4'-P energy: -6.286 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -10.721 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -123.332519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.332519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.125252 (E_RNA) where: Base-Base interactions energy: -80.809 where: short stacking energy: -31.015 Base-Backbone interact. energy: -0.340 local terms energy: -51.976276 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 9.793 (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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -237.945974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.945974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.127577 (E_RNA) where: Base-Base interactions energy: -164.211 where: short stacking energy: -77.312 Base-Backbone interact. energy: 1.093 local terms energy: -75.009923 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -20.515 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -218.121506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.121506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.288199 (E_RNA) where: Base-Base interactions energy: -135.783 where: short stacking energy: -53.156 Base-Backbone interact. energy: 1.085 local terms energy: -84.565472 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -209.734437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.734437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.338726 (E_RNA) where: Base-Base interactions energy: -136.720 where: short stacking energy: -52.126 Base-Backbone interact. energy: -0.605 local terms energy: -73.013905 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -17.886 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: 6 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -199.445433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.445433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.609814 (E_RNA) where: Base-Base interactions energy: -139.245 where: short stacking energy: -50.544 Base-Backbone interact. energy: -1.400 local terms energy: -58.965697 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -199.859659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.859659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.043663 (E_RNA) where: Base-Base interactions energy: -135.757 where: short stacking energy: -54.272 Base-Backbone interact. energy: -0.858 local terms energy: -63.657296 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -163.903081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.903081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.510798 (E_RNA) where: Base-Base interactions energy: -101.940 where: short stacking energy: -34.121 Base-Backbone interact. energy: -0.546 local terms energy: -69.326258 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -179.300733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.300733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.176767 (E_RNA) where: Base-Base interactions energy: -121.224 where: short stacking energy: -44.772 Base-Backbone interact. energy: -0.284 local terms energy: -59.668071 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -124.651300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.651300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.967028 (E_RNA) where: Base-Base interactions energy: -76.154 where: short stacking energy: -27.281 Base-Backbone interact. energy: 0.334 local terms energy: -56.907895 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -253.747965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.747965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.903127 (E_RNA) where: Base-Base interactions energy: -163.100 where: short stacking energy: -75.588 Base-Backbone interact. energy: -0.476 local terms energy: -90.327303 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -221.932640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.932640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.469287 (E_RNA) where: Base-Base interactions energy: -143.494 where: short stacking energy: -55.011 Base-Backbone interact. energy: -1.229 local terms energy: -77.970198 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -194.210065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.210065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.253714 (E_RNA) where: Base-Base interactions energy: -135.339 where: short stacking energy: -56.401 Base-Backbone interact. energy: -0.775 local terms energy: -58.139776 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -7.345 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -18.736 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -191.228960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.228960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.758443 (E_RNA) where: Base-Base interactions energy: -119.795 where: short stacking energy: -46.067 Base-Backbone interact. energy: -0.587 local terms energy: -71.376254 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -13.893 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: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -188.315363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.508905 (E_RNA) where: Base-Base interactions energy: -128.204 where: short stacking energy: -46.120 Base-Backbone interact. energy: -0.839 local terms energy: -60.354996 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -10.800 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -181.635280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.635280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.732858 (E_RNA) where: Base-Base interactions energy: -122.180 where: short stacking energy: -49.232 Base-Backbone interact. energy: -0.930 local terms energy: -60.641129 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -167.381309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.381309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.305359 (E_RNA) where: Base-Base interactions energy: -112.291 where: short stacking energy: -45.678 Base-Backbone interact. energy: -0.056 local terms energy: -55.958258 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.924 (S_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: 144 Temperature: 1.350000 Total energy: -112.232577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.232577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.443002 (E_RNA) where: Base-Base interactions energy: -83.305 where: short stacking energy: -33.737 Base-Backbone interact. energy: -0.490 local terms energy: -38.698638 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -10.099 flat angles C4'-P-C4' energy: -6.348 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -249.127110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.127110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.230298 (E_RNA) where: Base-Base interactions energy: -162.496 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.568 local terms energy: -86.166123 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -223.283101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.283101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.716049 (E_RNA) where: Base-Base interactions energy: -144.978 where: short stacking energy: -60.485 Base-Backbone interact. energy: -1.376 local terms energy: -77.393693 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -197.392252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.392252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.468857 (E_RNA) where: Base-Base interactions energy: -128.553 where: short stacking energy: -47.818 Base-Backbone interact. energy: -1.564 local terms energy: -67.351743 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -201.122773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.122773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.450877 (E_RNA) where: Base-Base interactions energy: -136.159 where: short stacking energy: -49.238 Base-Backbone interact. energy: -0.860 local terms energy: -65.527374 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -180.850578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.850578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.410797 (E_RNA) where: Base-Base interactions energy: -124.554 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.500 local terms energy: -57.356799 where: bonds (distance) C4'-P energy: -12.481 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -14.195 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: 3 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -173.227399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.227399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.545088 (E_RNA) where: Base-Base interactions energy: -106.576 where: short stacking energy: -43.441 Base-Backbone interact. energy: -0.096 local terms energy: -69.872637 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -175.608566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.608566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.919937 (E_RNA) where: Base-Base interactions energy: -119.924 where: short stacking energy: -43.173 Base-Backbone interact. energy: -0.571 local terms energy: -56.859159 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -8.053 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -10.402 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -113.574973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.574973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.234106 (E_RNA) where: Base-Base interactions energy: -82.799 where: short stacking energy: -28.964 Base-Backbone interact. energy: 0.214 local terms energy: -38.649768 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -9.111 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -229.674555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.674555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.902277 (E_RNA) where: Base-Base interactions energy: -157.403 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.560 local terms energy: -71.939507 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -216.745722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.745722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.996548 (E_RNA) where: Base-Base interactions energy: -139.874 where: short stacking energy: -50.127 Base-Backbone interact. energy: -0.905 local terms energy: -76.217623 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -210.805534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.805534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.672758 (E_RNA) where: Base-Base interactions energy: -139.018 where: short stacking energy: -53.286 Base-Backbone interact. energy: -0.543 local terms energy: -72.112294 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -174.566307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.566307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.363699 (E_RNA) where: Base-Base interactions energy: -121.878 where: short stacking energy: -42.980 Base-Backbone interact. energy: 0.103 local terms energy: -53.588653 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.797 (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: 3 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -183.311383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.311383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.661553 (E_RNA) where: Base-Base interactions energy: -121.543 where: short stacking energy: -51.144 Base-Backbone interact. energy: 1.797 local terms energy: -63.916134 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -1.341 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -177.655897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.655897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.428188 (E_RNA) where: Base-Base interactions energy: -118.173 where: short stacking energy: -48.638 Base-Backbone interact. energy: 2.583 local terms energy: -64.838468 where: bonds (distance) C4'-P energy: -8.320 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -123.748227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.748227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.742176 (E_RNA) where: Base-Base interactions energy: -77.422 where: short stacking energy: -24.496 Base-Backbone interact. energy: -0.107 local terms energy: -54.213804 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -11.420 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 7.994 (S_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: 146 Temperature: 1.350000 Total energy: -187.149387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.149387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.662183 (E_RNA) where: Base-Base interactions energy: -121.795 where: short stacking energy: -40.170 Base-Backbone interact. energy: -1.216 local terms energy: -65.060150 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -243.241902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.241902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.582370 (E_RNA) where: Base-Base interactions energy: -160.894 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.352 local terms energy: -82.336732 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -20.162 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -210.948516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.948516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.033765 (E_RNA) where: Base-Base interactions energy: -143.478 where: short stacking energy: -54.818 Base-Backbone interact. energy: -0.587 local terms energy: -66.969571 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -216.509123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.509123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.577676 (E_RNA) where: Base-Base interactions energy: -140.247 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.600 local terms energy: -75.730857 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -15.051 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: 3 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -193.020653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.020653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.149910 (E_RNA) where: Base-Base interactions energy: -132.157 where: short stacking energy: -51.626 Base-Backbone interact. energy: -0.028 local terms energy: -60.964521 where: bonds (distance) C4'-P energy: -8.179 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -165.559417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.559417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.345522 (E_RNA) where: Base-Base interactions energy: -117.510 where: short stacking energy: -43.167 Base-Backbone interact. energy: -0.154 local terms energy: -48.681520 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -169.468256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.468256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.474762 (E_RNA) where: Base-Base interactions energy: -100.856 where: short stacking energy: -34.546 Base-Backbone interact. energy: -0.556 local terms energy: -69.062798 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -11.091 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: 8 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -138.954900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.954900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.280410 (E_RNA) where: Base-Base interactions energy: -88.166 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.227 local terms energy: -52.656695 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -7.231 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -168.135099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.135099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.885281 (E_RNA) where: Base-Base interactions energy: -110.718 where: short stacking energy: -41.011 Base-Backbone interact. energy: 1.406 local terms energy: -61.572833 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -242.843408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.843408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.951813 (E_RNA) where: Base-Base interactions energy: -155.372 where: short stacking energy: -71.555 Base-Backbone interact. energy: -0.449 local terms energy: -87.130391 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -215.141053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.141053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.686959 (E_RNA) where: Base-Base interactions energy: -137.209 where: short stacking energy: -50.115 Base-Backbone interact. energy: 0.358 local terms energy: -79.226296 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -15.681 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -212.397519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.397519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.882465 (E_RNA) where: Base-Base interactions energy: -141.652 where: short stacking energy: -52.292 Base-Backbone interact. energy: 0.705 local terms energy: -71.935240 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -184.174919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.174919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.009501 (E_RNA) where: Base-Base interactions energy: -121.729 where: short stacking energy: -42.455 Base-Backbone interact. energy: -0.075 local terms energy: -63.205588 where: bonds (distance) C4'-P energy: -10.285 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -11.643 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: 148 Temperature: 1.157143 Total energy: -181.370289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.370289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.507744 (E_RNA) where: Base-Base interactions energy: -118.898 where: short stacking energy: -44.635 Base-Backbone interact. energy: -0.626 local terms energy: -63.309064 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -6.483 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -150.095711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.095711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.200076 (E_RNA) where: Base-Base interactions energy: -94.389 where: short stacking energy: -23.972 Base-Backbone interact. energy: -1.236 local terms energy: -62.852814 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -135.561302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.561302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.603656 (E_RNA) where: Base-Base interactions energy: -86.474 where: short stacking energy: -24.772 Base-Backbone interact. energy: -0.928 local terms energy: -51.225990 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -138.096363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.096363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.344761 (E_RNA) where: Base-Base interactions energy: -76.799 where: short stacking energy: -26.750 Base-Backbone interact. energy: 0.024 local terms energy: -69.499338 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -244.413372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.413372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.514181 (E_RNA) where: Base-Base interactions energy: -158.901 where: short stacking energy: -70.264 Base-Backbone interact. energy: 1.332 local terms energy: -86.944985 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -217.158635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.158635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.407874 (E_RNA) where: Base-Base interactions energy: -149.114 where: short stacking energy: -54.593 Base-Backbone interact. energy: -0.469 local terms energy: -69.043309 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.249 (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: 5 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -201.792768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.792768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.322483 (E_RNA) where: Base-Base interactions energy: -133.277 where: short stacking energy: -50.761 Base-Backbone interact. energy: 1.187 local terms energy: -70.232081 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -16.592 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: 3 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -209.013177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.013177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.078145 (E_RNA) where: Base-Base interactions energy: -142.923 where: short stacking energy: -60.028 Base-Backbone interact. energy: 0.017 local terms energy: -66.171564 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -17.959 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -204.123276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.123276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.246240 (E_RNA) where: Base-Base interactions energy: -137.442 where: short stacking energy: -47.893 Base-Backbone interact. energy: 0.116 local terms energy: -67.215757 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -164.015459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.015459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.374463 (E_RNA) where: Base-Base interactions energy: -104.913 where: short stacking energy: -37.980 Base-Backbone interact. energy: -0.259 local terms energy: -60.202579 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -4.826 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -99.226737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.226737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.017673 (E_RNA) where: Base-Base interactions energy: -63.082 where: short stacking energy: -26.188 Base-Backbone interact. energy: -1.029 local terms energy: -47.906835 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -10.348 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 12.791 (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: 149 Temperature: 1.350000 Total energy: -125.940398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.940398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.797932 (E_RNA) where: Base-Base interactions energy: -82.806 where: short stacking energy: -31.099 Base-Backbone interact. energy: 0.083 local terms energy: -46.697048 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -9.416 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -230.721200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.721200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.787558 (E_RNA) where: Base-Base interactions energy: -152.582 where: short stacking energy: -67.442 Base-Backbone interact. energy: -0.244 local terms energy: -78.273197 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -19.458 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -219.149756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.149756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.608382 (E_RNA) where: Base-Base interactions energy: -147.067 where: short stacking energy: -59.186 Base-Backbone interact. energy: -0.653 local terms energy: -72.960737 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -204.786991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.786991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.812034 (E_RNA) where: Base-Base interactions energy: -126.400 where: short stacking energy: -43.858 Base-Backbone interact. energy: 0.225 local terms energy: -78.636232 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -14.879 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: 150 Temperature: 1.092857 Total energy: -206.213308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.213308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.812820 (E_RNA) where: Base-Base interactions energy: -134.683 where: short stacking energy: -56.068 Base-Backbone interact. energy: -0.887 local terms energy: -71.537409 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.600 (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: 7 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -189.859262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.859262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.270203 (E_RNA) where: Base-Base interactions energy: -116.415 where: short stacking energy: -36.247 Base-Backbone interact. energy: -0.981 local terms energy: -73.103703 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -161.849977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.849977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.480770 (E_RNA) where: Base-Base interactions energy: -100.266 where: short stacking energy: -38.141 Base-Backbone interact. energy: -0.701 local terms energy: -62.514242 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -114.902143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.902143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.294153 (E_RNA) where: Base-Base interactions energy: -68.696 where: short stacking energy: -21.332 Base-Backbone interact. energy: -0.102 local terms energy: -50.495974 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -10.733 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -137.774340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.774340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.966234 (E_RNA) where: Base-Base interactions energy: -94.326 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.446 local terms energy: -50.199044 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -4.104 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -229.409799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.409799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.697768 (E_RNA) where: Base-Base interactions energy: -148.791 where: short stacking energy: -69.783 Base-Backbone interact. energy: -0.148 local terms energy: -80.759372 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -220.573782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.573782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.617897 (E_RNA) where: Base-Base interactions energy: -148.874 where: short stacking energy: -59.365 Base-Backbone interact. energy: -0.384 local terms energy: -72.413758 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -196.961568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.961568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.151903 (E_RNA) where: Base-Base interactions energy: -134.493 where: short stacking energy: -49.587 Base-Backbone interact. energy: 0.983 local terms energy: -64.134179 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -194.724322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.724322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.528505 (E_RNA) where: Base-Base interactions energy: -130.814 where: short stacking energy: -51.971 Base-Backbone interact. energy: -0.496 local terms energy: -64.962768 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -187.661970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.661970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.848453 (E_RNA) where: Base-Base interactions energy: -126.527 where: short stacking energy: -43.431 Base-Backbone interact. energy: -0.994 local terms energy: -60.571241 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -0.962 tors. eta vs tors. theta energy: -11.526 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -163.259194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.259194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.012030 (E_RNA) where: Base-Base interactions energy: -101.155 where: short stacking energy: -33.455 Base-Backbone interact. energy: -1.150 local terms energy: -63.564730 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -115.318031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.318031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.650544 (E_RNA) where: Base-Base interactions energy: -72.812 where: short stacking energy: -33.574 Base-Backbone interact. energy: 0.261 local terms energy: -50.100192 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -118.144567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.144567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.379066 (E_RNA) where: Base-Base interactions energy: -83.119 where: short stacking energy: -26.063 Base-Backbone interact. energy: -0.859 local terms energy: -40.400994 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -5.612 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 6.234 (S_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: 152 Temperature: 0.900000 Total energy: -228.021891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.021891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.711392 (E_RNA) where: Base-Base interactions energy: -150.635 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.237 local terms energy: -77.839038 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -217.209594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.209594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.408270 (E_RNA) where: Base-Base interactions energy: -147.032 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.412 local terms energy: -70.178462 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.199 (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: 152 Temperature: 1.028571 Total energy: -198.580239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.580239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.085611 (E_RNA) where: Base-Base interactions energy: -125.123 where: short stacking energy: -48.349 Base-Backbone interact. energy: -0.053 local terms energy: -75.298203 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -203.565902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.565902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.955573 (E_RNA) where: Base-Base interactions energy: -137.807 where: short stacking energy: -57.426 Base-Backbone interact. energy: 0.873 local terms energy: -68.021165 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -192.573398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.573398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.628819 (E_RNA) where: Base-Base interactions energy: -128.024 where: short stacking energy: -46.372 Base-Backbone interact. energy: -0.724 local terms energy: -63.880691 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -167.224684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.224684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.714192 (E_RNA) where: Base-Base interactions energy: -114.161 where: short stacking energy: -37.069 Base-Backbone interact. energy: -0.312 local terms energy: -54.748970 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -166.473553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.473553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.967618 (E_RNA) where: Base-Base interactions energy: -111.180 where: short stacking energy: -43.974 Base-Backbone interact. energy: -0.540 local terms energy: -58.643958 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -108.701458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.701458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.550186 (E_RNA) where: Base-Base interactions energy: -81.363 where: short stacking energy: -31.080 Base-Backbone interact. energy: -0.346 local terms energy: -38.901379 where: bonds (distance) C4'-P energy: -5.185 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -10.083 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -238.358583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.358583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.071652 (E_RNA) where: Base-Base interactions energy: -154.099 where: short stacking energy: -70.669 Base-Backbone interact. energy: -0.578 local terms energy: -84.719118 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -230.156469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.156469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.291023 (E_RNA) where: Base-Base interactions energy: -150.079 where: short stacking energy: -62.344 Base-Backbone interact. energy: -0.566 local terms energy: -80.186386 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -194.919128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.919128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.756414 (E_RNA) where: Base-Base interactions energy: -128.029 where: short stacking energy: -52.295 Base-Backbone interact. energy: -0.207 local terms energy: -70.070644 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -191.443910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.443910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.930360 (E_RNA) where: Base-Base interactions energy: -121.180 where: short stacking energy: -52.071 Base-Backbone interact. energy: -0.504 local terms energy: -72.245951 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -185.292731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.292731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.313677 (E_RNA) where: Base-Base interactions energy: -122.432 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.414 local terms energy: -64.714929 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -8.632 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -169.739972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.739972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.061017 (E_RNA) where: Base-Base interactions energy: -116.541 where: short stacking energy: -41.469 Base-Backbone interact. energy: -0.855 local terms energy: -57.059022 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -174.480492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.480492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.876162 (E_RNA) where: Base-Base interactions energy: -118.275 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.766 local terms energy: -58.119501 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -10.031 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -138.380792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.380792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.309008 (E_RNA) where: Base-Base interactions energy: -88.504 where: short stacking energy: -36.999 Base-Backbone interact. energy: -0.854 local terms energy: -56.128736 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -237.509868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.509868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.248626 (E_RNA) where: Base-Base interactions energy: -151.267 where: short stacking energy: -71.034 Base-Backbone interact. energy: 0.250 local terms energy: -87.231434 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -232.449655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.449655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.519347 (E_RNA) where: Base-Base interactions energy: -154.393 where: short stacking energy: -63.767 Base-Backbone interact. energy: -0.541 local terms energy: -78.424437 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -203.023447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.023447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.212570 (E_RNA) where: Base-Base interactions energy: -130.475 where: short stacking energy: -46.103 Base-Backbone interact. energy: -1.083 local terms energy: -71.655047 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -185.558938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.558938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.132204 (E_RNA) where: Base-Base interactions energy: -129.821 where: short stacking energy: -49.954 Base-Backbone interact. energy: 0.627 local terms energy: -59.081489 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -185.896571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.896571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.476924 (E_RNA) where: Base-Base interactions energy: -128.744 where: short stacking energy: -55.180 Base-Backbone interact. energy: -0.800 local terms energy: -59.805099 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -193.610085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.610085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.476511 (E_RNA) where: Base-Base interactions energy: -127.313 where: short stacking energy: -55.445 Base-Backbone interact. energy: -1.129 local terms energy: -67.034748 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -183.632719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.632719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.623053 (E_RNA) where: Base-Base interactions energy: -129.856 where: short stacking energy: -57.407 Base-Backbone interact. energy: -0.292 local terms energy: -55.371074 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -123.410080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.410080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.999108 (E_RNA) where: Base-Base interactions energy: -80.796 where: short stacking energy: -24.986 Base-Backbone interact. energy: 1.455 local terms energy: -49.142655 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -9.538 flat angles P-C4'-P energy: -3.042 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -230.886303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.886303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.294415 (E_RNA) where: Base-Base interactions energy: -149.392 where: short stacking energy: -63.230 Base-Backbone interact. energy: 1.137 local terms energy: -84.039315 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -210.836930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.836930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.405157 (E_RNA) where: Base-Base interactions energy: -134.013 where: short stacking energy: -57.306 Base-Backbone interact. energy: -0.524 local terms energy: -76.868077 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -216.621139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.621139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.926771 (E_RNA) where: Base-Base interactions energy: -140.181 where: short stacking energy: -51.907 Base-Backbone interact. energy: -0.836 local terms energy: -78.221122 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 0.306 (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: 3 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -199.751573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.751573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.204744 (E_RNA) where: Base-Base interactions energy: -131.336 where: short stacking energy: -51.795 Base-Backbone interact. energy: 0.201 local terms energy: -69.505224 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -194.440257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.440257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.943951 (E_RNA) where: Base-Base interactions energy: -128.573 where: short stacking energy: -48.669 Base-Backbone interact. energy: -0.594 local terms energy: -65.777109 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -175.880228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.880228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.475802 (E_RNA) where: Base-Base interactions energy: -125.139 where: short stacking energy: -44.193 Base-Backbone interact. energy: -0.449 local terms energy: -52.455536 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 1.596 (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: 2 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -162.831945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.831945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.358622 (E_RNA) where: Base-Base interactions energy: -105.000 where: short stacking energy: -34.054 Base-Backbone interact. energy: -0.657 local terms energy: -60.814281 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -109.570544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.570544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.809343 (E_RNA) where: Base-Base interactions energy: -67.674 where: short stacking energy: -32.669 Base-Backbone interact. energy: -1.702 local terms energy: -51.528222 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -6.409 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -220.233257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.233257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.384293 (E_RNA) where: Base-Base interactions energy: -143.820 where: short stacking energy: -57.212 Base-Backbone interact. energy: -0.833 local terms energy: -75.731611 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -224.810843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.810843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.190012 (E_RNA) where: Base-Base interactions energy: -154.631 where: short stacking energy: -66.310 Base-Backbone interact. energy: -0.144 local terms energy: -70.414610 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -16.162 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -195.974667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.974667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.405397 (E_RNA) where: Base-Base interactions energy: -129.733 where: short stacking energy: -47.218 Base-Backbone interact. energy: 1.455 local terms energy: -69.127450 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -14.618 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -217.299919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.299919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.738023 (E_RNA) where: Base-Base interactions energy: -141.787 where: short stacking energy: -52.908 Base-Backbone interact. energy: -0.416 local terms energy: -75.535460 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -16.213 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: 5 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -189.290578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.290578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.416434 (E_RNA) where: Base-Base interactions energy: -131.761 where: short stacking energy: -54.713 Base-Backbone interact. energy: -0.565 local terms energy: -57.178580 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -11.290 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -174.910505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.910505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.762413 (E_RNA) where: Base-Base interactions energy: -118.613 where: short stacking energy: -46.624 Base-Backbone interact. energy: 0.206 local terms energy: -57.356024 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -7.791 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: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -144.003669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.003669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.142472 (E_RNA) where: Base-Base interactions energy: -88.342 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.850 local terms energy: -57.532771 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 2.139 (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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -105.880839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.880839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.531252 (E_RNA) where: Base-Base interactions energy: -64.035 where: short stacking energy: -20.812 Base-Backbone interact. energy: -1.067 local terms energy: -49.060235 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -10.245 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -217.894192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.894192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.204331 (E_RNA) where: Base-Base interactions energy: -143.883 where: short stacking energy: -58.942 Base-Backbone interact. energy: 0.579 local terms energy: -74.900137 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -18.861 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -226.435320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.435320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.772285 (E_RNA) where: Base-Base interactions energy: -146.427 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.089 local terms energy: -80.799783 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -198.236741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.236741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.044187 (E_RNA) where: Base-Base interactions energy: -125.819 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.432 local terms energy: -72.793178 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -211.867465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.867465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.451286 (E_RNA) where: Base-Base interactions energy: -139.543 where: short stacking energy: -55.779 Base-Backbone interact. energy: -0.624 local terms energy: -72.284275 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -14.446 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: 5 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -214.486661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.486661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.885829 (E_RNA) where: Base-Base interactions energy: -142.673 where: short stacking energy: -60.548 Base-Backbone interact. energy: -0.640 local terms energy: -75.050678 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -193.395515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.395515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.505950 (E_RNA) where: Base-Base interactions energy: -128.453 where: short stacking energy: -46.538 Base-Backbone interact. energy: -0.319 local terms energy: -65.814810 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -173.145039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.145039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.398115 (E_RNA) where: Base-Base interactions energy: -127.893 where: short stacking energy: -41.458 Base-Backbone interact. energy: -0.730 local terms energy: -52.250254 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -105.639842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.639842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.044689 (E_RNA) where: Base-Base interactions energy: -73.025 where: short stacking energy: -28.817 Base-Backbone interact. energy: -0.275 local terms energy: -40.744320 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: 4.081 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 8.405 (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: 158 Temperature: 0.900000 Total energy: -232.904013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.904013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.501841 (E_RNA) where: Base-Base interactions energy: -150.281 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.187 local terms energy: -83.034155 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -17.759 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: 7 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -215.745293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.745293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.152357 (E_RNA) where: Base-Base interactions energy: -146.360 where: short stacking energy: -58.711 Base-Backbone interact. energy: -0.774 local terms energy: -70.018342 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -13.242 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -210.693112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.693112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.977542 (E_RNA) where: Base-Base interactions energy: -139.670 where: short stacking energy: -51.992 Base-Backbone interact. energy: -0.277 local terms energy: -72.151857 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -206.826805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.826805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.064753 (E_RNA) where: Base-Base interactions energy: -131.545 where: short stacking energy: -51.636 Base-Backbone interact. energy: -0.612 local terms energy: -74.907575 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -16.041 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -190.596728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.596728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.599040 (E_RNA) where: Base-Base interactions energy: -127.237 where: short stacking energy: -49.840 Base-Backbone interact. energy: -1.106 local terms energy: -62.256291 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -180.049082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.049082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.481172 (E_RNA) where: Base-Base interactions energy: -118.730 where: short stacking energy: -37.515 Base-Backbone interact. energy: -1.142 local terms energy: -60.609797 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -181.049747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.049747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.116236 (E_RNA) where: Base-Base interactions energy: -114.305 where: short stacking energy: -34.954 Base-Backbone interact. energy: 0.107 local terms energy: -68.474549 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -111.542323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.542323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.239877 (E_RNA) where: Base-Base interactions energy: -64.630 where: short stacking energy: -27.888 Base-Backbone interact. energy: -0.569 local terms energy: -57.054549 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 10.698 (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: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -230.526529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.526529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.759524 (E_RNA) where: Base-Base interactions energy: -143.682 where: short stacking energy: -63.683 Base-Backbone interact. energy: -0.447 local terms energy: -86.630144 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -219.373408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.373408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.692355 (E_RNA) where: Base-Base interactions energy: -142.557 where: short stacking energy: -58.946 Base-Backbone interact. energy: -0.772 local terms energy: -77.363055 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -211.916900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.916900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.590135 (E_RNA) where: Base-Base interactions energy: -138.807 where: short stacking energy: -55.660 Base-Backbone interact. energy: 0.255 local terms energy: -75.382255 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -12.523 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -204.979298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.979298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.274760 (E_RNA) where: Base-Base interactions energy: -134.969 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.962 local terms energy: -69.344417 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -187.727060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.727060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.458022 (E_RNA) where: Base-Base interactions energy: -125.900 where: short stacking energy: -56.271 Base-Backbone interact. energy: -0.532 local terms energy: -62.026536 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -178.592608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.592608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.436559 (E_RNA) where: Base-Base interactions energy: -119.637 where: short stacking energy: -35.175 Base-Backbone interact. energy: -1.443 local terms energy: -59.587987 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -8.997 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -171.899725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.899725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.840125 (E_RNA) where: Base-Base interactions energy: -119.381 where: short stacking energy: -41.618 Base-Backbone interact. energy: -0.569 local terms energy: -52.889975 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -121.630437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.630437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.983729 (E_RNA) where: Base-Base interactions energy: -82.287 where: short stacking energy: -25.716 Base-Backbone interact. energy: 0.323 local terms energy: -44.020236 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: 4.075 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -235.092682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.092682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.244031 (E_RNA) where: Base-Base interactions energy: -152.225 where: short stacking energy: -68.875 Base-Backbone interact. energy: -0.093 local terms energy: -82.925850 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -16.841 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: 7 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -214.268865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.268865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.369744 (E_RNA) where: Base-Base interactions energy: -134.053 where: short stacking energy: -54.530 Base-Backbone interact. energy: -1.225 local terms energy: -79.091313 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -201.045769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.045769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.227828 (E_RNA) where: Base-Base interactions energy: -140.080 where: short stacking energy: -55.713 Base-Backbone interact. energy: -0.212 local terms energy: -61.898226 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -9.080 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -208.572188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.572188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.121261 (E_RNA) where: Base-Base interactions energy: -142.573 where: short stacking energy: -59.164 Base-Backbone interact. energy: 0.965 local terms energy: -70.137021 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -192.768026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.768026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.911882 (E_RNA) where: Base-Base interactions energy: -129.329 where: short stacking energy: -51.304 Base-Backbone interact. energy: -0.279 local terms energy: -63.304387 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -175.417014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.417014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.526925 (E_RNA) where: Base-Base interactions energy: -116.926 where: short stacking energy: -40.417 Base-Backbone interact. energy: 0.096 local terms energy: -59.819659 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -10.356 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -180.240265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.240265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.855600 (E_RNA) where: Base-Base interactions energy: -122.286 where: short stacking energy: -44.777 Base-Backbone interact. energy: -0.455 local terms energy: -58.396905 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -9.088 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.615 (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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -138.017258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.017258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.824151 (E_RNA) where: Base-Base interactions energy: -93.811 where: short stacking energy: -35.831 Base-Backbone interact. energy: -0.197 local terms energy: -46.816029 where: bonds (distance) C4'-P energy: -8.677 bonds (distance) P-C4' energy: -10.390 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -5.932 Dist. restrs. and SS energy: 2.807 (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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -234.824600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.824600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.010144 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -73.093 Base-Backbone interact. energy: -0.230 local terms energy: -78.056251 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -16.565 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -209.841681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.841681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.153404 (E_RNA) where: Base-Base interactions energy: -138.099 where: short stacking energy: -58.617 Base-Backbone interact. energy: 0.152 local terms energy: -72.206100 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -204.434091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.434091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.892872 (E_RNA) where: Base-Base interactions energy: -134.016 where: short stacking energy: -49.549 Base-Backbone interact. energy: -0.881 local terms energy: -70.753434 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -13.401 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -206.710200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.710200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.901733 (E_RNA) where: Base-Base interactions energy: -133.483 where: short stacking energy: -54.332 Base-Backbone interact. energy: -0.258 local terms energy: -74.648951 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -165.160937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.160937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.484961 (E_RNA) where: Base-Base interactions energy: -104.807 where: short stacking energy: -35.074 Base-Backbone interact. energy: -0.074 local terms energy: -62.603426 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -177.778348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.778348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.884246 (E_RNA) where: Base-Base interactions energy: -115.281 where: short stacking energy: -41.440 Base-Backbone interact. energy: -0.195 local terms energy: -63.988749 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -160.215692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.215692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.995961 (E_RNA) where: Base-Base interactions energy: -109.061 where: short stacking energy: -42.021 Base-Backbone interact. energy: 0.167 local terms energy: -54.286784 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -133.968369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.968369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.410181 (E_RNA) where: Base-Base interactions energy: -83.144 where: short stacking energy: -35.079 Base-Backbone interact. energy: -0.215 local terms energy: -57.226673 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -3.920 Dist. restrs. and SS energy: 6.442 (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: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -243.543285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.543285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.475748 (E_RNA) where: Base-Base interactions energy: -160.435 where: short stacking energy: -70.325 Base-Backbone interact. energy: -0.640 local terms energy: -83.573304 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -222.983478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.983478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.075095 (E_RNA) where: Base-Base interactions energy: -139.247 where: short stacking energy: -55.323 Base-Backbone interact. energy: -1.152 local terms energy: -82.676068 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -209.002041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.002041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.455960 (E_RNA) where: Base-Base interactions energy: -135.561 where: short stacking energy: -49.490 Base-Backbone interact. energy: -0.785 local terms energy: -73.110611 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -205.428296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.428296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.242308 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -56.678 Base-Backbone interact. energy: -0.210 local terms energy: -68.879726 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -197.672971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.672971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.890991 (E_RNA) where: Base-Base interactions energy: -131.749 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.195 local terms energy: -66.437943 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -168.948198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.948198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.245693 (E_RNA) where: Base-Base interactions energy: -115.601 where: short stacking energy: -42.872 Base-Backbone interact. energy: -0.102 local terms energy: -56.254952 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -161.933296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.933296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.779472 (E_RNA) where: Base-Base interactions energy: -116.357 where: short stacking energy: -37.657 Base-Backbone interact. energy: -0.324 local terms energy: -52.099257 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -10.169 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: -8.730 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -173.710323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.710323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.309017 (E_RNA) where: Base-Base interactions energy: -126.909 where: short stacking energy: -48.111 Base-Backbone interact. energy: -1.615 local terms energy: -47.428714 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -246.945051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.945051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.151059 (E_RNA) where: Base-Base interactions energy: -162.004 where: short stacking energy: -74.099 Base-Backbone interact. energy: -0.724 local terms energy: -84.423378 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -202.709873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.709873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.296258 (E_RNA) where: Base-Base interactions energy: -138.188 where: short stacking energy: -52.622 Base-Backbone interact. energy: -0.738 local terms energy: -64.370393 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -9.891 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: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -202.553762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.553762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.706999 (E_RNA) where: Base-Base interactions energy: -122.900 where: short stacking energy: -47.117 Base-Backbone interact. energy: -0.030 local terms energy: -79.776293 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -15.964 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: 163 Temperature: 1.092857 Total energy: -195.776660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.776660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.528975 (E_RNA) where: Base-Base interactions energy: -128.092 where: short stacking energy: -49.503 Base-Backbone interact. energy: -0.107 local terms energy: -70.013969 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -197.651872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.651872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.764769 (E_RNA) where: Base-Base interactions energy: -132.769 where: short stacking energy: -49.081 Base-Backbone interact. energy: -0.402 local terms energy: -67.021073 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -6.759 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -168.909321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.909321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.090965 (E_RNA) where: Base-Base interactions energy: -120.849 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.206 local terms energy: -49.965543 where: bonds (distance) C4'-P energy: -11.020 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -1.333 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -157.479305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.479305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.774665 (E_RNA) where: Base-Base interactions energy: -104.517 where: short stacking energy: -40.321 Base-Backbone interact. energy: -0.161 local terms energy: -56.109411 where: bonds (distance) C4'-P energy: -5.250 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -175.380246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.380246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.220170 (E_RNA) where: Base-Base interactions energy: -121.019 where: short stacking energy: -47.505 Base-Backbone interact. energy: -2.099 local terms energy: -57.461087 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -233.934342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.934342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.333652 (E_RNA) where: Base-Base interactions energy: -150.714 where: short stacking energy: -62.545 Base-Backbone interact. energy: -0.685 local terms energy: -82.934848 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -17.935 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -208.550171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.550171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.651116 (E_RNA) where: Base-Base interactions energy: -138.677 where: short stacking energy: -52.682 Base-Backbone interact. energy: -0.744 local terms energy: -69.230183 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -203.091099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.091099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.003315 (E_RNA) where: Base-Base interactions energy: -132.693 where: short stacking energy: -53.448 Base-Backbone interact. energy: -0.173 local terms energy: -72.587003 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -207.357157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.357157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.793157 (E_RNA) where: Base-Base interactions energy: -135.815 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.508 local terms energy: -71.470767 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -171.254781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.254781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.758280 (E_RNA) where: Base-Base interactions energy: -111.791 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.003 local terms energy: -60.964776 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -8.374 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: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -181.153266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.153266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.613140 (E_RNA) where: Base-Base interactions energy: -119.945 where: short stacking energy: -40.832 Base-Backbone interact. energy: -0.318 local terms energy: -62.541418 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -12.089 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -158.308307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.308307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.867928 (E_RNA) where: Base-Base interactions energy: -112.454 where: short stacking energy: -40.144 Base-Backbone interact. energy: -0.466 local terms energy: -48.217823 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -9.694 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -145.827786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.827786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.444180 (E_RNA) where: Base-Base interactions energy: -95.108 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.152 local terms energy: -56.184793 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -8.327 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 5.616 (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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -229.923664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.923664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.056501 (E_RNA) where: Base-Base interactions energy: -151.131 where: short stacking energy: -65.943 Base-Backbone interact. energy: -0.340 local terms energy: -79.239250 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.133 (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: 6 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -214.713624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.713624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.746652 (E_RNA) where: Base-Base interactions energy: -137.081 where: short stacking energy: -60.005 Base-Backbone interact. energy: -0.193 local terms energy: -78.201261 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -210.040843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.040843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.291500 (E_RNA) where: Base-Base interactions energy: -129.657 where: short stacking energy: -50.241 Base-Backbone interact. energy: -0.351 local terms energy: -80.284203 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -160.819862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.819862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.813101 (E_RNA) where: Base-Base interactions energy: -101.761 where: short stacking energy: -39.559 Base-Backbone interact. energy: -0.124 local terms energy: -64.009665 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -186.609463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.609463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.777151 (E_RNA) where: Base-Base interactions energy: -122.645 where: short stacking energy: -40.607 Base-Backbone interact. energy: -0.815 local terms energy: -63.317111 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -9.939 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: 1 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -173.200262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.200262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.909781 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -42.448 Base-Backbone interact. energy: -0.191 local terms energy: -61.104691 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -161.261296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.261296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.346549 (E_RNA) where: Base-Base interactions energy: -109.988 where: short stacking energy: -34.326 Base-Backbone interact. energy: 1.252 local terms energy: -56.151232 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -143.484255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.484255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.152781 (E_RNA) where: Base-Base interactions energy: -84.061 where: short stacking energy: -30.777 Base-Backbone interact. energy: 0.050 local terms energy: -63.141666 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 3.669 (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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -233.075705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.075705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.497525 (E_RNA) where: Base-Base interactions energy: -158.645 where: short stacking energy: -73.777 Base-Backbone interact. energy: -0.660 local terms energy: -75.174971 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -18.921 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -202.060511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.060511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.451462 (E_RNA) where: Base-Base interactions energy: -139.005 where: short stacking energy: -55.140 Base-Backbone interact. energy: -0.270 local terms energy: -68.318300 where: bonds (distance) C4'-P energy: -9.762 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.142 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -195.752697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.752697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.426368 (E_RNA) where: Base-Base interactions energy: -122.824 where: short stacking energy: -54.056 Base-Backbone interact. energy: -0.053 local terms energy: -74.599593 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -205.669541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.669541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.962718 (E_RNA) where: Base-Base interactions energy: -134.109 where: short stacking energy: -54.535 Base-Backbone interact. energy: -0.401 local terms energy: -71.452531 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -196.147075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.147075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.746076 (E_RNA) where: Base-Base interactions energy: -126.019 where: short stacking energy: -45.744 Base-Backbone interact. energy: 0.192 local terms energy: -70.918664 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -8.834 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -183.914346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.914346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.394989 (E_RNA) where: Base-Base interactions energy: -124.104 where: short stacking energy: -44.447 Base-Backbone interact. energy: -0.008 local terms energy: -62.134057 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -158.578866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.578866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.961351 (E_RNA) where: Base-Base interactions energy: -114.388 where: short stacking energy: -44.839 Base-Backbone interact. energy: -0.960 local terms energy: -50.918147 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -9.340 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -4.635 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -124.950652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.950652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.483950 (E_RNA) where: Base-Base interactions energy: -79.196 where: short stacking energy: -26.462 Base-Backbone interact. energy: 0.144 local terms energy: -53.431875 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -244.178671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.178671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.273470 (E_RNA) where: Base-Base interactions energy: -159.811 where: short stacking energy: -72.856 Base-Backbone interact. energy: 0.738 local terms energy: -86.783570 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -19.817 Dist. restrs. and SS energy: 0.095 (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: 6 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -210.620214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.620214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.408947 (E_RNA) where: Base-Base interactions energy: -139.651 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.246 local terms energy: -74.247078 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -184.412304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.412304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.809607 (E_RNA) where: Base-Base interactions energy: -121.835 where: short stacking energy: -48.525 Base-Backbone interact. energy: -0.452 local terms energy: -63.560036 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -7.577 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -214.490154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.490154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.748030 (E_RNA) where: Base-Base interactions energy: -141.339 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.476 local terms energy: -72.932848 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -12.678 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -13.443 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: 5 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -192.186697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.186697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.371523 (E_RNA) where: Base-Base interactions energy: -127.908 where: short stacking energy: -44.098 Base-Backbone interact. energy: -0.203 local terms energy: -64.259824 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -10.024 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: 1 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -183.687834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.687834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.994717 (E_RNA) where: Base-Base interactions energy: -125.831 where: short stacking energy: -44.834 Base-Backbone interact. energy: -0.322 local terms energy: -60.069569 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -132.837618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.837618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.004856 (E_RNA) where: Base-Base interactions energy: -90.945 where: short stacking energy: -35.907 Base-Backbone interact. energy: 3.326 local terms energy: -47.695129 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -7.660 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -4.811 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -124.973258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.973258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.004646 (E_RNA) where: Base-Base interactions energy: -78.053 where: short stacking energy: -21.205 Base-Backbone interact. energy: 2.245 local terms energy: -53.196610 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -0.242 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 4.031 (S_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: 168 Temperature: 0.900000 Total energy: -244.442007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.442007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.280461 (E_RNA) where: Base-Base interactions energy: -159.217 where: short stacking energy: -74.749 Base-Backbone interact. energy: -0.769 local terms energy: -85.294010 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -204.232914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.232914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.638924 (E_RNA) where: Base-Base interactions energy: -134.914 where: short stacking energy: -55.806 Base-Backbone interact. energy: -0.478 local terms energy: -69.545070 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -207.345430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.345430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.684939 (E_RNA) where: Base-Base interactions energy: -130.973 where: short stacking energy: -50.300 Base-Backbone interact. energy: -0.455 local terms energy: -76.337483 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -180.359086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.359086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.496168 (E_RNA) where: Base-Base interactions energy: -116.105 where: short stacking energy: -48.999 Base-Backbone interact. energy: -0.301 local terms energy: -68.089769 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -195.476886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.476886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.504078 (E_RNA) where: Base-Base interactions energy: -132.441 where: short stacking energy: -49.326 Base-Backbone interact. energy: -0.551 local terms energy: -66.812494 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -200.592631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.592631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.675971 (E_RNA) where: Base-Base interactions energy: -139.318 where: short stacking energy: -52.681 Base-Backbone interact. energy: -0.743 local terms energy: -60.997541 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -142.299340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.299340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.039655 (E_RNA) where: Base-Base interactions energy: -92.861 where: short stacking energy: -27.941 Base-Backbone interact. energy: 0.707 local terms energy: -52.886059 where: bonds (distance) C4'-P energy: -8.099 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -113.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.212117 (E_RNA) where: Base-Base interactions energy: -65.789 where: short stacking energy: -31.307 Base-Backbone interact. energy: 0.280 local terms energy: -55.703559 where: bonds (distance) C4'-P energy: -8.888 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 8.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -242.748506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.748506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.844514 (E_RNA) where: Base-Base interactions energy: -154.125 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.569 local terms energy: -88.408810 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -219.691613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.691613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.018950 (E_RNA) where: Base-Base interactions energy: -145.223 where: short stacking energy: -63.830 Base-Backbone interact. energy: -0.209 local terms energy: -74.587225 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -16.325 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: 169 Temperature: 1.028571 Total energy: -210.049445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.049445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.324950 (E_RNA) where: Base-Base interactions energy: -142.182 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.299 local terms energy: -67.862462 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -14.949 Dist. restrs. and SS energy: 0.276 (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: 1 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -205.117871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.117871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.592583 (E_RNA) where: Base-Base interactions energy: -142.392 where: short stacking energy: -64.250 Base-Backbone interact. energy: -0.069 local terms energy: -66.914981 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -14.674 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.783 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -172.856364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.856364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.241968 (E_RNA) where: Base-Base interactions energy: -109.215 where: short stacking energy: -49.089 Base-Backbone interact. energy: 0.437 local terms energy: -70.464249 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -186.908441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.908441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.605577 (E_RNA) where: Base-Base interactions energy: -131.053 where: short stacking energy: -44.185 Base-Backbone interact. energy: -0.799 local terms energy: -55.753467 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -6.968 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: 169 Temperature: 1.285714 Total energy: -134.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.229367 (E_RNA) where: Base-Base interactions energy: -86.902 where: short stacking energy: -39.368 Base-Backbone interact. energy: 0.383 local terms energy: -60.711237 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 12.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -112.285820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.285820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.678749 (E_RNA) where: Base-Base interactions energy: -62.442 where: short stacking energy: -28.778 Base-Backbone interact. energy: -1.358 local terms energy: -58.878733 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -241.486892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.486892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.734901 (E_RNA) where: Base-Base interactions energy: -158.475 where: short stacking energy: -74.050 Base-Backbone interact. energy: -0.856 local terms energy: -82.789199 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -216.774879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.774879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.320403 (E_RNA) where: Base-Base interactions energy: -143.364 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.577 local terms energy: -73.379344 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -200.698243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.698243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.018673 (E_RNA) where: Base-Base interactions energy: -133.999 where: short stacking energy: -54.527 Base-Backbone interact. energy: -1.101 local terms energy: -66.016668 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.320 (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: 1 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -203.630229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.630229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.210127 (E_RNA) where: Base-Base interactions energy: -135.293 where: short stacking energy: -51.858 Base-Backbone interact. energy: 0.081 local terms energy: -70.864366 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -16.476 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -171.528861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.528861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.776579 (E_RNA) where: Base-Base interactions energy: -109.042 where: short stacking energy: -49.256 Base-Backbone interact. energy: -0.241 local terms energy: -68.493038 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -15.177 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -172.622218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.622218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.872733 (E_RNA) where: Base-Base interactions energy: -101.245 where: short stacking energy: -39.983 Base-Backbone interact. energy: -0.834 local terms energy: -71.794055 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -10.351 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -131.995773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.995773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.380635 (E_RNA) where: Base-Base interactions energy: -81.613 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.275 local terms energy: -55.492800 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -1.563 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: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -137.672788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.672788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.251262 (E_RNA) where: Base-Base interactions energy: -91.555 where: short stacking energy: -33.644 Base-Backbone interact. energy: 0.040 local terms energy: -49.737042 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -2.797 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -243.172551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.172551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.638714 (E_RNA) where: Base-Base interactions energy: -161.553 where: short stacking energy: -72.408 Base-Backbone interact. energy: -0.315 local terms energy: -81.770826 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -20.829 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -215.408788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.408788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.846340 (E_RNA) where: Base-Base interactions energy: -141.466 where: short stacking energy: -62.977 Base-Backbone interact. energy: -0.517 local terms energy: -74.059302 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -14.841 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -203.164640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.164640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.051450 (E_RNA) where: Base-Base interactions energy: -135.829 where: short stacking energy: -54.398 Base-Backbone interact. energy: -0.557 local terms energy: -69.464574 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -206.941573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.941573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.364497 (E_RNA) where: Base-Base interactions energy: -131.756 where: short stacking energy: -53.882 Base-Backbone interact. energy: -0.339 local terms energy: -75.715377 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -184.940990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.940990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.243749 (E_RNA) where: Base-Base interactions energy: -125.841 where: short stacking energy: -44.308 Base-Backbone interact. energy: -0.126 local terms energy: -61.482488 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -13.808 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -171.538761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.538761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.855986 (E_RNA) where: Base-Base interactions energy: -117.684 where: short stacking energy: -45.539 Base-Backbone interact. energy: -0.445 local terms energy: -55.726706 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 2.317 (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: 8 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -134.101044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.101044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.046308 (E_RNA) where: Base-Base interactions energy: -86.418 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.134 local terms energy: -52.494430 where: bonds (distance) C4'-P energy: -11.176 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -131.872016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.872016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.895864 (E_RNA) where: Base-Base interactions energy: -87.563 where: short stacking energy: -26.196 Base-Backbone interact. energy: -1.019 local terms energy: -50.313586 where: bonds (distance) C4'-P energy: -8.473 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -3.981 Dist. restrs. and SS energy: 7.024 (S_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: 172 Temperature: 0.900000 Total energy: -232.412772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.412772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.469143 (E_RNA) where: Base-Base interactions energy: -154.040 where: short stacking energy: -64.956 Base-Backbone interact. energy: -1.317 local terms energy: -77.111984 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -17.465 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: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -219.886321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.886321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.497402 (E_RNA) where: Base-Base interactions energy: -141.207 where: short stacking energy: -62.723 Base-Backbone interact. energy: -0.276 local terms energy: -79.298778 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -227.580054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.580054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.961848 (E_RNA) where: Base-Base interactions energy: -143.910 where: short stacking energy: -65.181 Base-Backbone interact. energy: -0.277 local terms energy: -84.043219 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -201.191537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.191537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.616176 (E_RNA) where: Base-Base interactions energy: -123.292 where: short stacking energy: -39.050 Base-Backbone interact. energy: -0.675 local terms energy: -77.724340 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -11.794 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -180.987268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.987268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.133751 (E_RNA) where: Base-Base interactions energy: -113.838 where: short stacking energy: -54.020 Base-Backbone interact. energy: -0.112 local terms energy: -71.733893 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -168.302888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.302888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.508019 (E_RNA) where: Base-Base interactions energy: -110.250 where: short stacking energy: -40.380 Base-Backbone interact. energy: -0.182 local terms energy: -60.076158 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -150.193688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.193688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.078480 (E_RNA) where: Base-Base interactions energy: -97.072 where: short stacking energy: -36.267 Base-Backbone interact. energy: 2.849 local terms energy: -61.854902 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 5.885 (S_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: 172 Temperature: 1.350000 Total energy: -137.905635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.905635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.277338 (E_RNA) where: Base-Base interactions energy: -88.684 where: short stacking energy: -37.611 Base-Backbone interact. energy: -0.780 local terms energy: -54.813076 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -2.004 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -244.005382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.005382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.127223 (E_RNA) where: Base-Base interactions energy: -157.141 where: short stacking energy: -71.809 Base-Backbone interact. energy: -1.024 local terms energy: -85.962264 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -223.864486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.864486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.098016 (E_RNA) where: Base-Base interactions energy: -145.800 where: short stacking energy: -62.269 Base-Backbone interact. energy: 0.944 local terms energy: -79.703219 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -200.894892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.894892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.423350 (E_RNA) where: Base-Base interactions energy: -131.890 where: short stacking energy: -47.906 Base-Backbone interact. energy: -0.805 local terms energy: -68.728639 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -187.279056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.279056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.343849 (E_RNA) where: Base-Base interactions energy: -124.316 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.122 local terms energy: -66.905455 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -204.562720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.562720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.314880 (E_RNA) where: Base-Base interactions energy: -128.751 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.593 local terms energy: -75.971703 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -171.393349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.393349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.696215 (E_RNA) where: Base-Base interactions energy: -113.263 where: short stacking energy: -43.706 Base-Backbone interact. energy: -0.338 local terms energy: -61.797898 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -133.302330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.302330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.984999 (E_RNA) where: Base-Base interactions energy: -99.866 where: short stacking energy: -34.608 Base-Backbone interact. energy: -0.336 local terms energy: -36.782987 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -10.545 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: 0.858 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -135.547024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.547024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.058920 (E_RNA) where: Base-Base interactions energy: -88.214 where: short stacking energy: -42.366 Base-Backbone interact. energy: 2.929 local terms energy: -54.876237 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -242.497669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.497669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.770746 (E_RNA) where: Base-Base interactions energy: -160.239 where: short stacking energy: -72.664 Base-Backbone interact. energy: -0.387 local terms energy: -82.144829 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -20.646 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -226.681052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.681052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.779574 (E_RNA) where: Base-Base interactions energy: -154.793 where: short stacking energy: -64.132 Base-Backbone interact. energy: 0.677 local terms energy: -73.110065 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -10.779 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -17.893 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -194.865765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.419122 (E_RNA) where: Base-Base interactions energy: -138.971 where: short stacking energy: -42.541 Base-Backbone interact. energy: -0.132 local terms energy: -60.328909 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -190.353321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.353321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.482416 (E_RNA) where: Base-Base interactions energy: -128.669 where: short stacking energy: -45.893 Base-Backbone interact. energy: -0.637 local terms energy: -61.175887 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -185.620720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.620720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.349297 (E_RNA) where: Base-Base interactions energy: -124.563 where: short stacking energy: -44.222 Base-Backbone interact. energy: -0.544 local terms energy: -61.242287 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -9.244 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -185.474080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.474080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.058189 (E_RNA) where: Base-Base interactions energy: -127.251 where: short stacking energy: -48.205 Base-Backbone interact. energy: -0.457 local terms energy: -58.350253 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -13.662 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -144.250262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.250262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.558117 (E_RNA) where: Base-Base interactions energy: -93.668 where: short stacking energy: -34.353 Base-Backbone interact. energy: -0.200 local terms energy: -53.689920 where: bonds (distance) C4'-P energy: -7.252 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -7.618 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: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -130.674854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.674854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.279958 (E_RNA) where: Base-Base interactions energy: -83.035 where: short stacking energy: -30.156 Base-Backbone interact. energy: -0.457 local terms energy: -49.474170 where: bonds (distance) C4'-P energy: -7.617 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -239.814934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.814934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.120203 (E_RNA) where: Base-Base interactions energy: -156.153 where: short stacking energy: -68.138 Base-Backbone interact. energy: 0.130 local terms energy: -84.097031 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -19.318 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: 1 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -216.513445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.513445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.717304 (E_RNA) where: Base-Base interactions energy: -145.345 where: short stacking energy: -60.651 Base-Backbone interact. energy: -0.414 local terms energy: -72.432436 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -195.254130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.254130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.616054 (E_RNA) where: Base-Base interactions energy: -135.436 where: short stacking energy: -52.621 Base-Backbone interact. energy: 0.754 local terms energy: -65.266488 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -196.196180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.196180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.747810 (E_RNA) where: Base-Base interactions energy: -128.267 where: short stacking energy: -52.360 Base-Backbone interact. energy: -0.775 local terms energy: -67.706159 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -10.642 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -197.521698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.521698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.176054 (E_RNA) where: Base-Base interactions energy: -129.537 where: short stacking energy: -53.749 Base-Backbone interact. energy: -0.013 local terms energy: -68.626115 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -6.318 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -182.207534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.207534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.052427 (E_RNA) where: Base-Base interactions energy: -123.074 where: short stacking energy: -47.823 Base-Backbone interact. energy: -0.686 local terms energy: -59.293052 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -3.854 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -10.806 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -142.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.060317 (E_RNA) where: Base-Base interactions energy: -99.217 where: short stacking energy: -36.775 Base-Backbone interact. energy: -0.293 local terms energy: -52.550589 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -3.741 tors. eta vs tors. theta energy: -3.111 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -85.297571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.297571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.075164 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -14.077 Base-Backbone interact. energy: -1.008 local terms energy: -51.334745 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 10.778 (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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -238.021447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.021447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.106293 (E_RNA) where: Base-Base interactions energy: -156.801 where: short stacking energy: -69.851 Base-Backbone interact. energy: -0.741 local terms energy: -80.564135 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -219.198478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.198478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.413157 (E_RNA) where: Base-Base interactions energy: -142.555 where: short stacking energy: -57.960 Base-Backbone interact. energy: -0.380 local terms energy: -77.179126 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -206.625822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.625822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.844909 (E_RNA) where: Base-Base interactions energy: -134.799 where: short stacking energy: -51.906 Base-Backbone interact. energy: -0.358 local terms energy: -71.688333 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -13.515 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: 3 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -175.262567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.262567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.826008 (E_RNA) where: Base-Base interactions energy: -129.152 where: short stacking energy: -50.940 Base-Backbone interact. energy: -0.273 local terms energy: -49.401446 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 3.563 (S_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: 176 Temperature: 1.157143 Total energy: -183.387642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.387642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.140947 (E_RNA) where: Base-Base interactions energy: -120.462 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.552 local terms energy: -66.101225 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -172.159441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.159441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.591172 (E_RNA) where: Base-Base interactions energy: -109.937 where: short stacking energy: -37.645 Base-Backbone interact. energy: -0.553 local terms energy: -63.280560 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -141.328349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.328349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.688519 (E_RNA) where: Base-Base interactions energy: -95.820 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.121 local terms energy: -50.747518 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -5.968 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -107.839468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.839468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.774645 (E_RNA) where: Base-Base interactions energy: -58.272 where: short stacking energy: -29.180 Base-Backbone interact. energy: -0.501 local terms energy: -55.001184 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -243.176112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.176112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.386721 (E_RNA) where: Base-Base interactions energy: -161.474 where: short stacking energy: -73.800 Base-Backbone interact. energy: -0.953 local terms energy: -80.959497 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -203.131379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.131379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.196162 (E_RNA) where: Base-Base interactions energy: -130.297 where: short stacking energy: -48.976 Base-Backbone interact. energy: -0.676 local terms energy: -74.883125 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -12.375 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -208.390983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.390983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.872791 (E_RNA) where: Base-Base interactions energy: -139.075 where: short stacking energy: -53.948 Base-Backbone interact. energy: 0.681 local terms energy: -70.478868 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -182.059006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.059006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.711628 (E_RNA) where: Base-Base interactions energy: -127.551 where: short stacking energy: -55.493 Base-Backbone interact. energy: 0.667 local terms energy: -59.827909 where: bonds (distance) C4'-P energy: -10.314 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 4.653 (S_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: 177 Temperature: 1.157143 Total energy: -189.153118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.153118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.905999 (E_RNA) where: Base-Base interactions energy: -116.229 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.302 local terms energy: -74.548484 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -161.416846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.416846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.764483 (E_RNA) where: Base-Base interactions energy: -105.170 where: short stacking energy: -31.288 Base-Backbone interact. energy: -0.171 local terms energy: -58.551274 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -189.333539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.333539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.741889 (E_RNA) where: Base-Base interactions energy: -125.326 where: short stacking energy: -48.843 Base-Backbone interact. energy: -0.359 local terms energy: -67.641143 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -11.532 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -109.149534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.149534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.417340 (E_RNA) where: Base-Base interactions energy: -69.581 where: short stacking energy: -21.842 Base-Backbone interact. energy: 0.896 local terms energy: -45.732428 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -0.089 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -242.454432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.454432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.751993 (E_RNA) where: Base-Base interactions energy: -151.728 where: short stacking energy: -64.710 Base-Backbone interact. energy: -0.552 local terms energy: -90.471763 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -21.558 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: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -196.519688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.519688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.957808 (E_RNA) where: Base-Base interactions energy: -121.374 where: short stacking energy: -44.050 Base-Backbone interact. energy: -0.655 local terms energy: -74.929524 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -8.984 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: 178 Temperature: 1.028571 Total energy: -194.716885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.716885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.415004 (E_RNA) where: Base-Base interactions energy: -123.492 where: short stacking energy: -54.288 Base-Backbone interact. energy: -0.489 local terms energy: -74.433403 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 3.698 (S_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: 178 Temperature: 1.092857 Total energy: -195.270325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.270325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.061916 (E_RNA) where: Base-Base interactions energy: -123.292 where: short stacking energy: -49.775 Base-Backbone interact. energy: -0.064 local terms energy: -75.706126 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -18.181 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -160.298752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.298752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.087348 (E_RNA) where: Base-Base interactions energy: -106.838 where: short stacking energy: -40.213 Base-Backbone interact. energy: 0.527 local terms energy: -59.411956 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -170.463360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.463360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.885034 (E_RNA) where: Base-Base interactions energy: -102.586 where: short stacking energy: -29.160 Base-Backbone interact. energy: 0.352 local terms energy: -71.850612 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -11.572 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -176.062730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.062730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.555619 (E_RNA) where: Base-Base interactions energy: -109.842 where: short stacking energy: -39.175 Base-Backbone interact. energy: -0.884 local terms energy: -66.829892 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -14.707 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: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -94.393486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.393486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.344603 (E_RNA) where: Base-Base interactions energy: -62.828 where: short stacking energy: -15.407 Base-Backbone interact. energy: -0.933 local terms energy: -42.292894 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -5.611 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: 1.518 Dist. restrs. and SS energy: 10.951 (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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -247.415805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.415805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.547599 (E_RNA) where: Base-Base interactions energy: -156.175 where: short stacking energy: -66.360 Base-Backbone interact. energy: -0.447 local terms energy: -90.925394 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -192.025583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.025583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.383390 (E_RNA) where: Base-Base interactions energy: -127.729 where: short stacking energy: -48.754 Base-Backbone interact. energy: -0.545 local terms energy: -67.109160 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -202.171386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.171386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.558007 (E_RNA) where: Base-Base interactions energy: -135.560 where: short stacking energy: -61.753 Base-Backbone interact. energy: -0.528 local terms energy: -66.575041 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -163.017099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.017099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.092265 (E_RNA) where: Base-Base interactions energy: -108.082 where: short stacking energy: -35.335 Base-Backbone interact. energy: -0.006 local terms energy: -57.003870 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -205.039836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.039836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.344326 (E_RNA) where: Base-Base interactions energy: -134.470 where: short stacking energy: -51.728 Base-Backbone interact. energy: -0.256 local terms energy: -70.622411 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -11.730 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.304 (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: 7 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -194.763594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.763594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.115607 (E_RNA) where: Base-Base interactions energy: -133.248 where: short stacking energy: -51.244 Base-Backbone interact. energy: 0.569 local terms energy: -62.436414 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -11.939 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -11.482 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: 6 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -168.304816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.304816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.634522 (E_RNA) where: Base-Base interactions energy: -110.394 where: short stacking energy: -48.854 Base-Backbone interact. energy: 0.415 local terms energy: -63.441052 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -115.002651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.002651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.200169 (E_RNA) where: Base-Base interactions energy: -63.234 where: short stacking energy: -19.096 Base-Backbone interact. energy: -0.585 local terms energy: -52.380505 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -246.346850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.346850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.622536 (E_RNA) where: Base-Base interactions energy: -161.617 where: short stacking energy: -77.348 Base-Backbone interact. energy: -0.258 local terms energy: -84.746573 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -21.380 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: 180 Temperature: 0.964286 Total energy: -188.158986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.158986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.216694 (E_RNA) where: Base-Base interactions energy: -128.035 where: short stacking energy: -39.975 Base-Backbone interact. energy: -0.047 local terms energy: -65.874201 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -12.077 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -154.210318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.210318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.968493 (E_RNA) where: Base-Base interactions energy: -89.532 where: short stacking energy: -20.066 Base-Backbone interact. energy: -0.159 local terms energy: -65.277076 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -0.562 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: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -201.894567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.894567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.275005 (E_RNA) where: Base-Base interactions energy: -139.865 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.527 local terms energy: -61.988608 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -179.852494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.852494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.533437 (E_RNA) where: Base-Base interactions energy: -114.879 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.616 local terms energy: -68.134205 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -207.988752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.988752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.521008 (E_RNA) where: Base-Base interactions energy: -135.385 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.479 local terms energy: -72.657161 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -136.615483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.615483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.481394 (E_RNA) where: Base-Base interactions energy: -83.672 where: short stacking energy: -28.012 Base-Backbone interact. energy: -0.384 local terms energy: -56.425322 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 3.866 (S_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: 180 Temperature: 1.350000 Total energy: -171.354907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.354907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.946436 (E_RNA) where: Base-Base interactions energy: -117.486 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.579 local terms energy: -55.687238 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -254.091220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.091220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.159115 (E_RNA) where: Base-Base interactions energy: -164.995 where: short stacking energy: -71.479 Base-Backbone interact. energy: -0.359 local terms energy: -89.364037 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -171.435803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.435803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.784633 (E_RNA) where: Base-Base interactions energy: -103.512 where: short stacking energy: -42.575 Base-Backbone interact. energy: -0.176 local terms energy: -72.416894 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -196.864695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.864695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.115253 (E_RNA) where: Base-Base interactions energy: -132.011 where: short stacking energy: -60.052 Base-Backbone interact. energy: -0.136 local terms energy: -68.968425 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -12.257 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -13.563 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -204.647520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.647520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.124979 (E_RNA) where: Base-Base interactions energy: -137.050 where: short stacking energy: -55.074 Base-Backbone interact. energy: 1.151 local terms energy: -69.812705 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -171.939504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.939504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.663719 (E_RNA) where: Base-Base interactions energy: -112.367 where: short stacking energy: -47.233 Base-Backbone interact. energy: 0.052 local terms energy: -63.266082 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -12.217 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 0.724 (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: 1 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -206.675608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.675608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.198829 (E_RNA) where: Base-Base interactions energy: -144.279 where: short stacking energy: -60.594 Base-Backbone interact. energy: -0.437 local terms energy: -63.442002 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -17.440 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -171.120228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.120228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.433100 (E_RNA) where: Base-Base interactions energy: -108.504 where: short stacking energy: -43.113 Base-Backbone interact. energy: -0.721 local terms energy: -65.325459 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -175.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.498673 (E_RNA) where: Base-Base interactions energy: -114.114 where: short stacking energy: -41.166 Base-Backbone interact. energy: -0.623 local terms energy: -61.963464 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -241.742731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.742731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.344519 (E_RNA) where: Base-Base interactions energy: -162.612 where: short stacking energy: -72.414 Base-Backbone interact. energy: -0.643 local terms energy: -79.089210 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -22.727 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: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -181.252516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.252516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.148548 (E_RNA) where: Base-Base interactions energy: -109.950 where: short stacking energy: -43.463 Base-Backbone interact. energy: -0.175 local terms energy: -75.023824 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 3.896 (S_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: 182 Temperature: 1.028571 Total energy: -190.034798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.034798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.953181 (E_RNA) where: Base-Base interactions energy: -126.074 where: short stacking energy: -44.324 Base-Backbone interact. energy: -0.536 local terms energy: -64.343452 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -8.873 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -193.570382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.570382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.155806 (E_RNA) where: Base-Base interactions energy: -117.323 where: short stacking energy: -51.110 Base-Backbone interact. energy: -0.466 local terms energy: -80.367527 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -17.004 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: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -185.362997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.362997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.843962 (E_RNA) where: Base-Base interactions energy: -126.491 where: short stacking energy: -42.819 Base-Backbone interact. energy: -0.891 local terms energy: -58.489757 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -195.525169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.525169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.648883 (E_RNA) where: Base-Base interactions energy: -130.944 where: short stacking energy: -54.685 Base-Backbone interact. energy: -0.450 local terms energy: -65.776421 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -6.215 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -168.107383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.107383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.475804 (E_RNA) where: Base-Base interactions energy: -107.984 where: short stacking energy: -39.709 Base-Backbone interact. energy: -0.541 local terms energy: -60.950204 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -162.470484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.470484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.777908 (E_RNA) where: Base-Base interactions energy: -120.695 where: short stacking energy: -41.351 Base-Backbone interact. energy: -1.098 local terms energy: -40.985140 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -6.742 flat angles C4'-P-C4' energy: -11.830 flat angles P-C4'-P energy: -3.215 tors. eta vs tors. theta energy: -4.685 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: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -245.674578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.674578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.102475 (E_RNA) where: Base-Base interactions energy: -158.197 where: short stacking energy: -71.906 Base-Backbone interact. energy: -0.385 local terms energy: -87.519879 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -21.478 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: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -192.663649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.663649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.985720 (E_RNA) where: Base-Base interactions energy: -132.853 where: short stacking energy: -50.606 Base-Backbone interact. energy: -0.399 local terms energy: -60.383922 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -12.360 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -185.368178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.368178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.148330 (E_RNA) where: Base-Base interactions energy: -116.198 where: short stacking energy: -54.820 Base-Backbone interact. energy: 0.249 local terms energy: -74.199115 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -172.201159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.201159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.090603 (E_RNA) where: Base-Base interactions energy: -117.880 where: short stacking energy: -54.745 Base-Backbone interact. energy: -0.174 local terms energy: -60.036522 where: bonds (distance) C4'-P energy: -7.396 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -196.854862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.854862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.337241 (E_RNA) where: Base-Base interactions energy: -131.802 where: short stacking energy: -47.545 Base-Backbone interact. energy: 0.713 local terms energy: -66.248120 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -190.133247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.133247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.904225 (E_RNA) where: Base-Base interactions energy: -125.341 where: short stacking energy: -53.126 Base-Backbone interact. energy: -0.351 local terms energy: -65.319289 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.771 (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: 2 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -152.873559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.873559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.567899 (E_RNA) where: Base-Base interactions energy: -98.013 where: short stacking energy: -34.430 Base-Backbone interact. energy: -0.243 local terms energy: -58.311778 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -167.753609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.753609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.464767 (E_RNA) where: Base-Base interactions energy: -112.432 where: short stacking energy: -39.873 Base-Backbone interact. energy: -0.681 local terms energy: -55.596651 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -3.792 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -238.542898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.542898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.926786 (E_RNA) where: Base-Base interactions energy: -153.166 where: short stacking energy: -67.651 Base-Backbone interact. energy: -0.856 local terms energy: -84.905433 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -19.920 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -208.348375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.348375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.585129 (E_RNA) where: Base-Base interactions energy: -139.501 where: short stacking energy: -55.222 Base-Backbone interact. energy: -0.564 local terms energy: -69.713524 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -193.548319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.548319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.445133 (E_RNA) where: Base-Base interactions energy: -127.969 where: short stacking energy: -54.246 Base-Backbone interact. energy: -0.212 local terms energy: -68.397985 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -173.162653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.162653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.686861 (E_RNA) where: Base-Base interactions energy: -110.400 where: short stacking energy: -51.353 Base-Backbone interact. energy: -0.097 local terms energy: -69.189591 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -196.881786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.881786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.012404 (E_RNA) where: Base-Base interactions energy: -124.647 where: short stacking energy: -51.056 Base-Backbone interact. energy: -0.696 local terms energy: -73.680010 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -193.090068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.090068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.126856 (E_RNA) where: Base-Base interactions energy: -122.514 where: short stacking energy: -48.607 Base-Backbone interact. energy: 1.911 local terms energy: -77.050935 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -146.434441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.434441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.731890 (E_RNA) where: Base-Base interactions energy: -100.821 where: short stacking energy: -34.218 Base-Backbone interact. energy: -0.607 local terms energy: -49.303720 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -5.464 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -5.827 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -133.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.017913 (E_RNA) where: Base-Base interactions energy: -86.457 where: short stacking energy: -28.794 Base-Backbone interact. energy: -0.426 local terms energy: -52.134968 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -9.742 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -235.951422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.951422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.967632 (E_RNA) where: Base-Base interactions energy: -154.309 where: short stacking energy: -64.117 Base-Backbone interact. energy: -0.136 local terms energy: -82.275222 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -215.717581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.717581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.105687 (E_RNA) where: Base-Base interactions energy: -145.934 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.490 local terms energy: -71.535703 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -183.633715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.633715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.102693 (E_RNA) where: Base-Base interactions energy: -121.043 where: short stacking energy: -47.279 Base-Backbone interact. energy: -0.407 local terms energy: -66.652137 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -199.724172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.724172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.803828 (E_RNA) where: Base-Base interactions energy: -136.779 where: short stacking energy: -50.148 Base-Backbone interact. energy: -0.435 local terms energy: -63.238455 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -173.422985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.422985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.176565 (E_RNA) where: Base-Base interactions energy: -121.989 where: short stacking energy: -41.597 Base-Backbone interact. energy: -0.091 local terms energy: -54.095732 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -9.286 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: 185 Temperature: 1.221429 Total energy: -170.979484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.979484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.695357 (E_RNA) where: Base-Base interactions energy: -103.656 where: short stacking energy: -39.029 Base-Backbone interact. energy: -0.157 local terms energy: -69.935969 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -14.396 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -168.281530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.281530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.057418 (E_RNA) where: Base-Base interactions energy: -116.583 where: short stacking energy: -35.885 Base-Backbone interact. energy: -0.638 local terms energy: -54.518213 where: bonds (distance) C4'-P energy: -9.521 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -125.221378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.221378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.724671 (E_RNA) where: Base-Base interactions energy: -78.874 where: short stacking energy: -33.765 Base-Backbone interact. energy: -0.126 local terms energy: -53.724765 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -6.797 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -234.476277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.476277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.762215 (E_RNA) where: Base-Base interactions energy: -157.350 where: short stacking energy: -63.019 Base-Backbone interact. energy: -0.258 local terms energy: -77.153288 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -13.627 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -214.859793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.859793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.215271 (E_RNA) where: Base-Base interactions energy: -136.304 where: short stacking energy: -53.491 Base-Backbone interact. energy: -0.750 local terms energy: -78.160964 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -13.827 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: 7 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -199.557441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.557441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.206891 (E_RNA) where: Base-Base interactions energy: -135.770 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.194 local terms energy: -64.243635 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -188.751678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.751678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.328902 (E_RNA) where: Base-Base interactions energy: -117.032 where: short stacking energy: -49.920 Base-Backbone interact. energy: -0.342 local terms energy: -73.955398 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -13.347 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -14.201 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: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -193.856813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.856813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.738702 (E_RNA) where: Base-Base interactions energy: -128.304 where: short stacking energy: -45.911 Base-Backbone interact. energy: -0.354 local terms energy: -66.080982 where: bonds (distance) C4'-P energy: -9.552 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -11.415 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -164.967095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.967095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.938906 (E_RNA) where: Base-Base interactions energy: -107.851 where: short stacking energy: -29.895 Base-Backbone interact. energy: -0.360 local terms energy: -61.727843 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -9.508 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -164.711275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.711275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.984981 (E_RNA) where: Base-Base interactions energy: -109.242 where: short stacking energy: -36.860 Base-Backbone interact. energy: -1.037 local terms energy: -56.419974 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -9.318 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 1.274 (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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -126.430794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.430794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.903626 (E_RNA) where: Base-Base interactions energy: -82.874 where: short stacking energy: -23.271 Base-Backbone interact. energy: -0.284 local terms energy: -49.746363 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -227.717411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.717411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.290254 (E_RNA) where: Base-Base interactions energy: -157.742 where: short stacking energy: -66.102 Base-Backbone interact. energy: -0.283 local terms energy: -70.264562 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -210.347020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.347020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.269070 (E_RNA) where: Base-Base interactions energy: -141.116 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.577 local terms energy: -69.575179 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -194.210922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.210922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.511080 (E_RNA) where: Base-Base interactions energy: -127.217 where: short stacking energy: -44.427 Base-Backbone interact. energy: -1.262 local terms energy: -66.032615 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -9.439 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: 1 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -198.510941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.510941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.264362 (E_RNA) where: Base-Base interactions energy: -130.007 where: short stacking energy: -56.454 Base-Backbone interact. energy: -0.296 local terms energy: -68.960980 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -180.146079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.146079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.384517 (E_RNA) where: Base-Base interactions energy: -113.046 where: short stacking energy: -53.585 Base-Backbone interact. energy: -0.133 local terms energy: -71.127223 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -147.809795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.809795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.319591 (E_RNA) where: Base-Base interactions energy: -89.593 where: short stacking energy: -29.480 Base-Backbone interact. energy: -0.720 local terms energy: -60.065468 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -156.548617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.548617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.054742 (E_RNA) where: Base-Base interactions energy: -98.242 where: short stacking energy: -43.024 Base-Backbone interact. energy: -0.141 local terms energy: -63.671813 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -10.860 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -143.954876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.954876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.807486 (E_RNA) where: Base-Base interactions energy: -95.229 where: short stacking energy: -43.137 Base-Backbone interact. energy: 1.013 local terms energy: -56.590797 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -232.122489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.122489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.155646 (E_RNA) where: Base-Base interactions energy: -160.717 where: short stacking energy: -70.055 Base-Backbone interact. energy: -0.548 local terms energy: -70.890546 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -15.005 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: 5 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -216.638262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.638262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.727763 (E_RNA) where: Base-Base interactions energy: -139.543 where: short stacking energy: -50.967 Base-Backbone interact. energy: -0.753 local terms energy: -76.431129 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -209.545085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.545085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.801002 (E_RNA) where: Base-Base interactions energy: -136.020 where: short stacking energy: -57.027 Base-Backbone interact. energy: -0.371 local terms energy: -74.410208 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -194.456563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.456563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.002513 (E_RNA) where: Base-Base interactions energy: -129.874 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.932 local terms energy: -64.196942 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -190.361499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.361499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.113618 (E_RNA) where: Base-Base interactions energy: -130.335 where: short stacking energy: -47.399 Base-Backbone interact. energy: -0.870 local terms energy: -61.466805 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -178.495202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.495202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.242913 (E_RNA) where: Base-Base interactions energy: -119.992 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.157 local terms energy: -61.713285 where: bonds (distance) C4'-P energy: -9.467 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -150.793571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.793571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.073127 (E_RNA) where: Base-Base interactions energy: -89.218 where: short stacking energy: -33.312 Base-Backbone interact. energy: -0.233 local terms energy: -64.622683 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -147.055398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.055398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.693379 (E_RNA) where: Base-Base interactions energy: -100.709 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.170 local terms energy: -51.814155 where: bonds (distance) C4'-P energy: -9.359 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -242.692106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.692106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.773840 (E_RNA) where: Base-Base interactions energy: -158.624 where: short stacking energy: -72.258 Base-Backbone interact. energy: -0.743 local terms energy: -83.406976 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -19.993 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: 5 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -219.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.661014 (E_RNA) where: Base-Base interactions energy: -144.621 where: short stacking energy: -63.465 Base-Backbone interact. energy: -0.304 local terms energy: -74.735712 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -10.028 tors. eta vs tors. theta energy: -13.151 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: 1 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -188.328708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.328708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.313594 (E_RNA) where: Base-Base interactions energy: -130.911 where: short stacking energy: -55.253 Base-Backbone interact. energy: -0.052 local terms energy: -59.350733 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -196.780387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.780387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.812373 (E_RNA) where: Base-Base interactions energy: -128.444 where: short stacking energy: -56.492 Base-Backbone interact. energy: 0.271 local terms energy: -68.639167 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -13.589 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -196.102763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.102763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.256677 (E_RNA) where: Base-Base interactions energy: -132.986 where: short stacking energy: -47.637 Base-Backbone interact. energy: -0.635 local terms energy: -62.635908 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -184.452175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.452175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.789706 (E_RNA) where: Base-Base interactions energy: -116.640 where: short stacking energy: -44.561 Base-Backbone interact. energy: -0.383 local terms energy: -67.766246 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -156.334376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.334376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.277513 (E_RNA) where: Base-Base interactions energy: -104.724 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.356 local terms energy: -59.290468 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -138.296907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.296907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.191667 (E_RNA) where: Base-Base interactions energy: -90.632 where: short stacking energy: -30.171 Base-Backbone interact. energy: -0.507 local terms energy: -52.234786 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -238.779165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.779165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.117620 (E_RNA) where: Base-Base interactions energy: -156.327 where: short stacking energy: -68.681 Base-Backbone interact. energy: -0.807 local terms energy: -81.983123 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -228.416299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.416299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.748138 (E_RNA) where: Base-Base interactions energy: -150.956 where: short stacking energy: -66.184 Base-Backbone interact. energy: -0.228 local terms energy: -77.632397 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -211.937315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.937315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.117111 (E_RNA) where: Base-Base interactions energy: -139.745 where: short stacking energy: -57.620 Base-Backbone interact. energy: -0.449 local terms energy: -71.975849 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -11.957 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -202.622310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.622310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.032051 (E_RNA) where: Base-Base interactions energy: -139.293 where: short stacking energy: -54.808 Base-Backbone interact. energy: -0.150 local terms energy: -63.588107 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -187.948887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.948887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.823814 (E_RNA) where: Base-Base interactions energy: -113.746 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.660 local terms energy: -74.418159 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -192.146802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.146802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.389801 (E_RNA) where: Base-Base interactions energy: -136.900 where: short stacking energy: -53.026 Base-Backbone interact. energy: 0.422 local terms energy: -55.911387 where: bonds (distance) C4'-P energy: -7.697 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -154.053459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.053459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.001480 (E_RNA) where: Base-Base interactions energy: -99.998 where: short stacking energy: -39.771 Base-Backbone interact. energy: -0.577 local terms energy: -57.580939 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -111.946158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.946158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.179852 (E_RNA) where: Base-Base interactions energy: -80.843 where: short stacking energy: -31.814 Base-Backbone interact. energy: -0.284 local terms energy: -37.361051 where: bonds (distance) C4'-P energy: -9.995 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -5.323 flat angles P-C4'-P energy: -2.289 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -247.966505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.966505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.268604 (E_RNA) where: Base-Base interactions energy: -163.665 where: short stacking energy: -72.210 Base-Backbone interact. energy: -0.328 local terms energy: -84.275520 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -22.010 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -221.122347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.122347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.394211 (E_RNA) where: Base-Base interactions energy: -140.121 where: short stacking energy: -55.746 Base-Backbone interact. energy: -0.288 local terms energy: -81.921207 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -216.131552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.131552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.171152 (E_RNA) where: Base-Base interactions energy: -141.552 where: short stacking energy: -57.221 Base-Backbone interact. energy: -0.265 local terms energy: -74.353773 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -191.928749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.928749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.043750 (E_RNA) where: Base-Base interactions energy: -129.929 where: short stacking energy: -51.419 Base-Backbone interact. energy: -0.280 local terms energy: -61.835634 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -3.338 tors. eta vs tors. theta energy: -14.294 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -168.786084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.786084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.624142 (E_RNA) where: Base-Base interactions energy: -113.809 where: short stacking energy: -35.919 Base-Backbone interact. energy: -0.390 local terms energy: -55.424710 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -172.310783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.310783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.073477 (E_RNA) where: Base-Base interactions energy: -118.281 where: short stacking energy: -40.626 Base-Backbone interact. energy: -0.494 local terms energy: -54.298282 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -167.976072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.976072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.835098 (E_RNA) where: Base-Base interactions energy: -108.915 where: short stacking energy: -37.736 Base-Backbone interact. energy: -0.538 local terms energy: -66.170547 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 6.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -114.327165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.327165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.922630 (E_RNA) where: Base-Base interactions energy: -80.015 where: short stacking energy: -31.949 Base-Backbone interact. energy: -0.179 local terms energy: -44.021346 where: bonds (distance) C4'-P energy: -8.643 bonds (distance) P-C4' energy: -9.995 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -2.042 Dist. restrs. and SS energy: 9.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -215.454706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.454706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.167201 (E_RNA) where: Base-Base interactions energy: -139.638 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.514 local terms energy: -76.040377 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.712 (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: 4 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -225.917301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.917301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.423112 (E_RNA) where: Base-Base interactions energy: -150.361 where: short stacking energy: -66.525 Base-Backbone interact. energy: -0.688 local terms energy: -75.373893 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -20.204 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -213.986473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.986473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.438139 (E_RNA) where: Base-Base interactions energy: -147.238 where: short stacking energy: -58.820 Base-Backbone interact. energy: -0.872 local terms energy: -66.328507 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -14.703 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -193.035519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.035519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.525019 (E_RNA) where: Base-Base interactions energy: -121.984 where: short stacking energy: -48.435 Base-Backbone interact. energy: -0.241 local terms energy: -72.981043 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -10.067 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -195.011325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.011325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.478946 (E_RNA) where: Base-Base interactions energy: -131.133 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.032 local terms energy: -64.313418 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -13.988 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: 7 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -187.524388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.524388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.420470 (E_RNA) where: Base-Base interactions energy: -128.585 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.468 local terms energy: -60.841429 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -13.104 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -145.234682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.234682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.474088 (E_RNA) where: Base-Base interactions energy: -87.365 where: short stacking energy: -36.673 Base-Backbone interact. energy: 1.662 local terms energy: -69.638286 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -148.647173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.647173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.276678 (E_RNA) where: Base-Base interactions energy: -94.181 where: short stacking energy: -35.751 Base-Backbone interact. energy: -0.003 local terms energy: -58.093051 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -11.002 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -9.015 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: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -225.256587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.256587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.800491 (E_RNA) where: Base-Base interactions energy: -146.703 where: short stacking energy: -61.375 Base-Backbone interact. energy: 0.807 local terms energy: -80.189963 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -215.591227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.591227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.220517 (E_RNA) where: Base-Base interactions energy: -139.438 where: short stacking energy: -64.943 Base-Backbone interact. energy: -0.335 local terms energy: -77.784274 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -223.297170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.297170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.479048 (E_RNA) where: Base-Base interactions energy: -146.003 where: short stacking energy: -59.932 Base-Backbone interact. energy: -1.067 local terms energy: -77.679517 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -199.936486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.936486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.026917 (E_RNA) where: Base-Base interactions energy: -132.363 where: short stacking energy: -45.607 Base-Backbone interact. energy: -0.104 local terms energy: -67.560088 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -189.504832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.504832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.967875 (E_RNA) where: Base-Base interactions energy: -128.356 where: short stacking energy: -48.494 Base-Backbone interact. energy: -0.039 local terms energy: -61.572572 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -3.660 tors. eta vs tors. theta energy: -13.038 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -193.013742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.013742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.151411 (E_RNA) where: Base-Base interactions energy: -125.800 where: short stacking energy: -39.893 Base-Backbone interact. energy: -0.613 local terms energy: -69.392733 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -12.600 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -158.759530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.759530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.976679 (E_RNA) where: Base-Base interactions energy: -108.352 where: short stacking energy: -29.637 Base-Backbone interact. energy: 1.602 local terms energy: -57.337398 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -158.699288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.699288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.593662 (E_RNA) where: Base-Base interactions energy: -102.224 where: short stacking energy: -37.501 Base-Backbone interact. energy: -0.019 local terms energy: -61.350316 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -203.941662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.941662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.580599 (E_RNA) where: Base-Base interactions energy: -132.034 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.793 local terms energy: -71.753876 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -209.156786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.156786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.540227 (E_RNA) where: Base-Base interactions energy: -142.168 where: short stacking energy: -57.097 Base-Backbone interact. energy: -0.190 local terms energy: -69.108190 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -225.414393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.414393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.706047 (E_RNA) where: Base-Base interactions energy: -152.184 where: short stacking energy: -59.950 Base-Backbone interact. energy: 0.419 local terms energy: -73.941237 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -181.902867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.902867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.058702 (E_RNA) where: Base-Base interactions energy: -128.670 where: short stacking energy: -48.611 Base-Backbone interact. energy: -0.198 local terms energy: -54.190297 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -9.630 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -216.527144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.527144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.616853 (E_RNA) where: Base-Base interactions energy: -145.242 where: short stacking energy: -54.832 Base-Backbone interact. energy: -0.358 local terms energy: -71.449593 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -12.973 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -183.819952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.819952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.063345 (E_RNA) where: Base-Base interactions energy: -125.072 where: short stacking energy: -42.036 Base-Backbone interact. energy: 0.846 local terms energy: -59.837127 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -143.521847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.521847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.259159 (E_RNA) where: Base-Base interactions energy: -100.091 where: short stacking energy: -28.007 Base-Backbone interact. energy: 1.037 local terms energy: -47.487489 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -8.228 flat angles C4'-P-C4' energy: -8.522 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -143.640402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.640402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.311026 (E_RNA) where: Base-Base interactions energy: -89.825 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.018 local terms energy: -59.467570 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -0.642 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -209.743540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.743540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.293729 (E_RNA) where: Base-Base interactions energy: -136.885 where: short stacking energy: -55.552 Base-Backbone interact. energy: -0.826 local terms energy: -72.582369 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -12.242 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -226.069400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.069400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.227953 (E_RNA) where: Base-Base interactions energy: -151.435 where: short stacking energy: -66.416 Base-Backbone interact. energy: -0.499 local terms energy: -74.293378 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -210.949277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.949277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.992080 (E_RNA) where: Base-Base interactions energy: -138.282 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.226 local terms energy: -73.882813 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -207.771342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.771342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.597518 (E_RNA) where: Base-Base interactions energy: -137.416 where: short stacking energy: -55.011 Base-Backbone interact. energy: -0.292 local terms energy: -70.980073 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -184.724178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.724178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.314137 (E_RNA) where: Base-Base interactions energy: -119.427 where: short stacking energy: -45.330 Base-Backbone interact. energy: -0.022 local terms energy: -65.865406 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -176.005197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.005197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.125036 (E_RNA) where: Base-Base interactions energy: -114.123 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.355 local terms energy: -63.879350 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -130.235257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.235257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.098904 (E_RNA) where: Base-Base interactions energy: -87.941 where: short stacking energy: -33.918 Base-Backbone interact. energy: -0.172 local terms energy: -46.986341 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: 0.710 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -121.127833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.127833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.468527 (E_RNA) where: Base-Base interactions energy: -75.981 where: short stacking energy: -22.698 Base-Backbone interact. energy: 0.612 local terms energy: -51.239721 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -221.923158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.923158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.743749 (E_RNA) where: Base-Base interactions energy: -143.514 where: short stacking energy: -60.823 Base-Backbone interact. energy: -0.658 local terms energy: -79.130036 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.821 (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: 4 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -230.285684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.285684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.997995 (E_RNA) where: Base-Base interactions energy: -152.179 where: short stacking energy: -67.510 Base-Backbone interact. energy: -0.801 local terms energy: -78.017756 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -15.510 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -222.846967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.846967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.846967 (E_RNA) where: Base-Base interactions energy: -146.956 where: short stacking energy: -58.488 Base-Backbone interact. energy: -0.198 local terms energy: -75.769091 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: -0.000 (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: 1 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -192.989206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.989206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.670134 (E_RNA) where: Base-Base interactions energy: -130.436 where: short stacking energy: -52.640 Base-Backbone interact. energy: -0.695 local terms energy: -64.539360 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -198.310198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.310198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.411643 (E_RNA) where: Base-Base interactions energy: -135.362 where: short stacking energy: -51.469 Base-Backbone interact. energy: 1.364 local terms energy: -64.414002 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -190.409370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.409370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884221 (E_RNA) where: Base-Base interactions energy: -130.848 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.063 local terms energy: -59.972749 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -2.835 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -139.688129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.688129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.743474 (E_RNA) where: Base-Base interactions energy: -94.408 where: short stacking energy: -37.935 Base-Backbone interact. energy: -0.108 local terms energy: -56.527636 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 11.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -125.296551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.296551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.342760 (E_RNA) where: Base-Base interactions energy: -72.816 where: short stacking energy: -25.811 Base-Backbone interact. energy: -0.566 local terms energy: -56.979038 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -211.352934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.352934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.388057 (E_RNA) where: Base-Base interactions energy: -135.604 where: short stacking energy: -51.815 Base-Backbone interact. energy: -0.559 local terms energy: -76.783226 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -11.776 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -233.757339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.757339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.155939 (E_RNA) where: Base-Base interactions energy: -154.079 where: short stacking energy: -64.790 Base-Backbone interact. energy: -0.580 local terms energy: -79.496974 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -15.861 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: 5 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -212.517558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.517558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.735250 (E_RNA) where: Base-Base interactions energy: -149.881 where: short stacking energy: -55.590 Base-Backbone interact. energy: -0.230 local terms energy: -63.382296 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -203.571685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.571685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.885886 (E_RNA) where: Base-Base interactions energy: -130.720 where: short stacking energy: -47.239 Base-Backbone interact. energy: -0.607 local terms energy: -72.559142 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -13.800 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: 1 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -198.929805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.929805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.778861 (E_RNA) where: Base-Base interactions energy: -133.536 where: short stacking energy: -52.682 Base-Backbone interact. energy: -0.751 local terms energy: -65.491352 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -13.268 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -192.891545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.891545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.060875 (E_RNA) where: Base-Base interactions energy: -134.278 where: short stacking energy: -47.746 Base-Backbone interact. energy: -0.212 local terms energy: -58.570990 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -11.562 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -156.379737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.379737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.654347 (E_RNA) where: Base-Base interactions energy: -99.904 where: short stacking energy: -37.574 Base-Backbone interact. energy: -0.100 local terms energy: -63.003042 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -10.611 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 6.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -146.810154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.810154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.287767 (E_RNA) where: Base-Base interactions energy: -91.548 where: short stacking energy: -36.240 Base-Backbone interact. energy: -0.437 local terms energy: -59.302623 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -230.562583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.562583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.845958 (E_RNA) where: Base-Base interactions energy: -148.357 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.086 local terms energy: -83.402980 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -198.351093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.351093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.665240 (E_RNA) where: Base-Base interactions energy: -127.247 where: short stacking energy: -42.337 Base-Backbone interact. energy: -0.835 local terms energy: -71.047769 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -208.110951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.110951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.192346 (E_RNA) where: Base-Base interactions energy: -139.331 where: short stacking energy: -52.876 Base-Backbone interact. energy: -0.548 local terms energy: -68.312944 where: bonds (distance) C4'-P energy: -6.490 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -202.061300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.061300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.396169 (E_RNA) where: Base-Base interactions energy: -137.477 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.710 local terms energy: -67.099956 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -11.845 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -15.744 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -186.619484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.619484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.188824 (E_RNA) where: Base-Base interactions energy: -127.138 where: short stacking energy: -48.717 Base-Backbone interact. energy: -0.163 local terms energy: -59.888008 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -7.456 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: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -194.356072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.356072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.966815 (E_RNA) where: Base-Base interactions energy: -130.623 where: short stacking energy: -50.805 Base-Backbone interact. energy: 1.419 local terms energy: -65.762835 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -15.589 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -173.571146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.571146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.784694 (E_RNA) where: Base-Base interactions energy: -119.588 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.100 local terms energy: -56.096662 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -7.183 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -129.252569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.252569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.787079 (E_RNA) where: Base-Base interactions energy: -86.981 where: short stacking energy: -40.205 Base-Backbone interact. energy: -0.438 local terms energy: -50.889119 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -235.181126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.181126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.329942 (E_RNA) where: Base-Base interactions energy: -155.122 where: short stacking energy: -68.377 Base-Backbone interact. energy: -0.594 local terms energy: -79.613574 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -206.787733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.787733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.886604 (E_RNA) where: Base-Base interactions energy: -137.602 where: short stacking energy: -50.730 Base-Backbone interact. energy: 0.141 local terms energy: -69.426151 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -198.389508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.389508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.849979 (E_RNA) where: Base-Base interactions energy: -127.758 where: short stacking energy: -52.912 Base-Backbone interact. energy: 0.449 local terms energy: -71.541089 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -11.159 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -199.272586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.272586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.302881 (E_RNA) where: Base-Base interactions energy: -132.378 where: short stacking energy: -46.041 Base-Backbone interact. energy: -0.350 local terms energy: -66.574744 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -193.807239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.807239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.895873 (E_RNA) where: Base-Base interactions energy: -128.758 where: short stacking energy: -51.093 Base-Backbone interact. energy: 0.373 local terms energy: -67.269914 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -202.149950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.149950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.807406 (E_RNA) where: Base-Base interactions energy: -136.680 where: short stacking energy: -56.556 Base-Backbone interact. energy: -0.311 local terms energy: -66.817107 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -18.006 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: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -148.489842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.489842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.384936 (E_RNA) where: Base-Base interactions energy: -94.527 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.034 local terms energy: -57.364607 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -3.635 tors. eta vs tors. theta energy: -9.809 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -130.116265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.116265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.622457 (E_RNA) where: Base-Base interactions energy: -81.535 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.283 local terms energy: -53.804460 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -236.809713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.809713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.190694 (E_RNA) where: Base-Base interactions energy: -150.738 where: short stacking energy: -64.995 Base-Backbone interact. energy: -0.349 local terms energy: -86.104422 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -207.333672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.333672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.355074 (E_RNA) where: Base-Base interactions energy: -139.171 where: short stacking energy: -58.439 Base-Backbone interact. energy: -0.335 local terms energy: -68.848878 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -205.142334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.142334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.201213 (E_RNA) where: Base-Base interactions energy: -137.893 where: short stacking energy: -51.999 Base-Backbone interact. energy: 0.728 local terms energy: -68.035761 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -10.272 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -11.128 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -192.897769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.897769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.482967 (E_RNA) where: Base-Base interactions energy: -125.224 where: short stacking energy: -48.308 Base-Backbone interact. energy: -0.188 local terms energy: -68.070557 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -202.165957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.165957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.589372 (E_RNA) where: Base-Base interactions energy: -134.228 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.109 local terms energy: -71.344186 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -192.279432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.279432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.593920 (E_RNA) where: Base-Base interactions energy: -128.735 where: short stacking energy: -55.207 Base-Backbone interact. energy: 0.149 local terms energy: -64.825147 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -174.929314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.929314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.541253 (E_RNA) where: Base-Base interactions energy: -109.102 where: short stacking energy: -46.361 Base-Backbone interact. energy: -0.464 local terms energy: -66.975046 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -11.080 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -10.843 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -129.527797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.527797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.702285 (E_RNA) where: Base-Base interactions energy: -95.373 where: short stacking energy: -30.265 Base-Backbone interact. energy: -0.310 local terms energy: -36.415341 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -10.098 flat angles C4'-P-C4' energy: -5.489 flat angles P-C4'-P energy: -2.987 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -230.493499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.493499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.994241 (E_RNA) where: Base-Base interactions energy: -156.906 where: short stacking energy: -68.152 Base-Backbone interact. energy: 0.893 local terms energy: -74.981282 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -19.410 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: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -219.414271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.414271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.607199 (E_RNA) where: Base-Base interactions energy: -141.188 where: short stacking energy: -59.424 Base-Backbone interact. energy: -0.205 local terms energy: -78.214282 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -201.780120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.780120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.278070 (E_RNA) where: Base-Base interactions energy: -125.138 where: short stacking energy: -58.647 Base-Backbone interact. energy: -0.139 local terms energy: -79.000858 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -15.949 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -204.151220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.151220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.652847 (E_RNA) where: Base-Base interactions energy: -125.950 where: short stacking energy: -50.938 Base-Backbone interact. energy: -0.241 local terms energy: -78.462252 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -180.900235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.900235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.511028 (E_RNA) where: Base-Base interactions energy: -117.413 where: short stacking energy: -41.151 Base-Backbone interact. energy: -0.443 local terms energy: -64.654943 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -7.237 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -210.603259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.603259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.095374 (E_RNA) where: Base-Base interactions energy: -136.570 where: short stacking energy: -54.124 Base-Backbone interact. energy: -0.199 local terms energy: -74.326377 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -188.853978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.853978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.386113 (E_RNA) where: Base-Base interactions energy: -135.354 where: short stacking energy: -57.337 Base-Backbone interact. energy: -0.532 local terms energy: -54.500002 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -5.052 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -153.573183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.879552 (E_RNA) where: Base-Base interactions energy: -97.721 where: short stacking energy: -40.307 Base-Backbone interact. energy: -0.426 local terms energy: -61.732951 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -11.978 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -227.495558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.495558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.529462 (E_RNA) where: Base-Base interactions energy: -152.821 where: short stacking energy: -64.750 Base-Backbone interact. energy: -0.429 local terms energy: -74.279558 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -211.866694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.866694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.030451 (E_RNA) where: Base-Base interactions energy: -135.984 where: short stacking energy: -56.938 Base-Backbone interact. energy: -0.213 local terms energy: -75.833073 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -14.218 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -219.226658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.226658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.466953 (E_RNA) where: Base-Base interactions energy: -144.576 where: short stacking energy: -60.202 Base-Backbone interact. energy: -0.098 local terms energy: -74.793092 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -186.796724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.796724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.181533 (E_RNA) where: Base-Base interactions energy: -127.764 where: short stacking energy: -52.760 Base-Backbone interact. energy: -0.132 local terms energy: -59.285382 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -186.823028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.823028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.466821 (E_RNA) where: Base-Base interactions energy: -129.278 where: short stacking energy: -54.959 Base-Backbone interact. energy: -0.151 local terms energy: -60.489507 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -12.210 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -164.258543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.258543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.718526 (E_RNA) where: Base-Base interactions energy: -115.370 where: short stacking energy: -38.201 Base-Backbone interact. energy: -0.684 local terms energy: -51.664265 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -10.701 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -171.280974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.280974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.996184 (E_RNA) where: Base-Base interactions energy: -113.538 where: short stacking energy: -44.992 Base-Backbone interact. energy: 0.325 local terms energy: -60.783075 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -139.575519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.575519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.215505 (E_RNA) where: Base-Base interactions energy: -90.346 where: short stacking energy: -25.913 Base-Backbone interact. energy: -0.262 local terms energy: -54.607250 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -5.671 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 5.640 (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: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -232.440988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.440988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.682040 (E_RNA) where: Base-Base interactions energy: -150.706 where: short stacking energy: -69.930 Base-Backbone interact. energy: -1.382 local terms energy: -81.846993 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -221.136131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.136131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.505508 (E_RNA) where: Base-Base interactions energy: -147.092 where: short stacking energy: -60.932 Base-Backbone interact. energy: -0.112 local terms energy: -74.302098 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -16.849 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -204.764694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.764694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.860937 (E_RNA) where: Base-Base interactions energy: -134.438 where: short stacking energy: -55.613 Base-Backbone interact. energy: -0.303 local terms energy: -70.120433 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -14.664 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: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -188.779665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.779665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.283744 (E_RNA) where: Base-Base interactions energy: -123.877 where: short stacking energy: -50.546 Base-Backbone interact. energy: 5.900 local terms energy: -72.535379 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -177.674432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.674432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.788151 (E_RNA) where: Base-Base interactions energy: -123.427 where: short stacking energy: -48.651 Base-Backbone interact. energy: -0.518 local terms energy: -55.844068 where: bonds (distance) C4'-P energy: -6.476 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -184.667435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.667435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.346930 (E_RNA) where: Base-Base interactions energy: -118.732 where: short stacking energy: -36.859 Base-Backbone interact. energy: -0.324 local terms energy: -66.291651 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -11.619 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -146.571534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.571534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.521467 (E_RNA) where: Base-Base interactions energy: -83.045 where: short stacking energy: -26.657 Base-Backbone interact. energy: -0.383 local terms energy: -66.092816 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -111.761519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.761519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.088768 (E_RNA) where: Base-Base interactions energy: -65.512 where: short stacking energy: -29.228 Base-Backbone interact. energy: -0.912 local terms energy: -58.664343 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 13.327 (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: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -232.584149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.584149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.642675 (E_RNA) where: Base-Base interactions energy: -146.221 where: short stacking energy: -68.390 Base-Backbone interact. energy: -0.420 local terms energy: -86.334103 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -221.972437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.972437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.515896 (E_RNA) where: Base-Base interactions energy: -144.503 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.205 local terms energy: -77.938126 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -216.303184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.303184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.507086 (E_RNA) where: Base-Base interactions energy: -143.016 where: short stacking energy: -58.456 Base-Backbone interact. energy: 0.601 local terms energy: -75.185647 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -14.953 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -194.511139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.511139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.948117 (E_RNA) where: Base-Base interactions energy: -128.387 where: short stacking energy: -53.611 Base-Backbone interact. energy: -0.282 local terms energy: -66.279203 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -198.160008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.160008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.619983 (E_RNA) where: Base-Base interactions energy: -129.549 where: short stacking energy: -48.838 Base-Backbone interact. energy: -0.350 local terms energy: -68.720319 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -15.116 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -182.257617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.257617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.274358 (E_RNA) where: Base-Base interactions energy: -126.070 where: short stacking energy: -39.942 Base-Backbone interact. energy: -1.117 local terms energy: -56.087231 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -110.510422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.510422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.009207 (E_RNA) where: Base-Base interactions energy: -75.628 where: short stacking energy: -28.285 Base-Backbone interact. energy: -0.314 local terms energy: -41.067077 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -7.051 flat angles P-C4'-P energy: -1.332 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -167.425088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.425088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.029625 (E_RNA) where: Base-Base interactions energy: -107.866 where: short stacking energy: -41.329 Base-Backbone interact. energy: -0.748 local terms energy: -60.415278 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -229.491845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.491845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.527534 (E_RNA) where: Base-Base interactions energy: -150.858 where: short stacking energy: -60.826 Base-Backbone interact. energy: -0.935 local terms energy: -78.440239 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -15.383 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -222.921846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.921846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.152660 (E_RNA) where: Base-Base interactions energy: -150.889 where: short stacking energy: -66.756 Base-Backbone interact. energy: -0.084 local terms energy: -72.994004 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -225.747681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.747681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.813303 (E_RNA) where: Base-Base interactions energy: -147.319 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.381 local terms energy: -78.112754 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -13.267 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: 205 Temperature: 1.092857 Total energy: -202.390751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.390751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.845514 (E_RNA) where: Base-Base interactions energy: -132.616 where: short stacking energy: -54.911 Base-Backbone interact. energy: -0.351 local terms energy: -69.878203 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -12.835 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: 2 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -194.759775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.759775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.834839 (E_RNA) where: Base-Base interactions energy: -125.520 where: short stacking energy: -39.439 Base-Backbone interact. energy: -0.222 local terms energy: -69.092876 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -12.060 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -195.670801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.670801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.525043 (E_RNA) where: Base-Base interactions energy: -135.138 where: short stacking energy: -53.532 Base-Backbone interact. energy: -0.514 local terms energy: -60.872257 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -9.754 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -14.917 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: 3 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -116.358385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.358385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.081215 (E_RNA) where: Base-Base interactions energy: -66.422 where: short stacking energy: -24.007 Base-Backbone interact. energy: -0.236 local terms energy: -56.026307 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -7.658 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -158.432479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.432479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.755672 (E_RNA) where: Base-Base interactions energy: -110.726 where: short stacking energy: -47.529 Base-Backbone interact. energy: -0.643 local terms energy: -49.386451 where: bonds (distance) C4'-P energy: -7.093 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -11.340 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: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -227.806055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.806055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.901465 (E_RNA) where: Base-Base interactions energy: -151.004 where: short stacking energy: -67.026 Base-Backbone interact. energy: -0.620 local terms energy: -78.443783 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -219.186258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.424412 (E_RNA) where: Base-Base interactions energy: -149.752 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.051 local terms energy: -70.440252 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -212.816561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.816561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.540847 (E_RNA) where: Base-Base interactions energy: -139.184 where: short stacking energy: -50.249 Base-Backbone interact. energy: 0.525 local terms energy: -74.881244 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -188.454143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.454143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.936643 (E_RNA) where: Base-Base interactions energy: -126.751 where: short stacking energy: -50.209 Base-Backbone interact. energy: -0.528 local terms energy: -61.658303 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -198.447090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.447090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.736406 (E_RNA) where: Base-Base interactions energy: -127.349 where: short stacking energy: -44.814 Base-Backbone interact. energy: -0.500 local terms energy: -70.887547 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -13.270 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -195.905012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.905012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.110847 (E_RNA) where: Base-Base interactions energy: -125.086 where: short stacking energy: -43.070 Base-Backbone interact. energy: -0.370 local terms energy: -70.654663 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -178.497564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.497564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.638991 (E_RNA) where: Base-Base interactions energy: -118.226 where: short stacking energy: -41.075 Base-Backbone interact. energy: 1.961 local terms energy: -63.374092 where: bonds (distance) C4'-P energy: -13.045 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -11.687 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -112.338461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.338461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.706416 (E_RNA) where: Base-Base interactions energy: -67.152 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.280 local terms energy: -54.274127 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -228.359761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.359761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.436963 (E_RNA) where: Base-Base interactions energy: -150.197 where: short stacking energy: -65.096 Base-Backbone interact. energy: 0.684 local terms energy: -78.923303 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -222.736936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.736936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.930348 (E_RNA) where: Base-Base interactions energy: -150.294 where: short stacking energy: -65.973 Base-Backbone interact. energy: 0.244 local terms energy: -73.814979 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -223.479959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.479959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.495787 (E_RNA) where: Base-Base interactions energy: -152.353 where: short stacking energy: -63.804 Base-Backbone interact. energy: 0.080 local terms energy: -72.539676 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -206.656176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.656176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.869539 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.417 local terms energy: -70.949788 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -198.158942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.158942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.709680 (E_RNA) where: Base-Base interactions energy: -122.553 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.296 local terms energy: -75.860525 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -11.124 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: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -176.833754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.833754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.767508 (E_RNA) where: Base-Base interactions energy: -115.711 where: short stacking energy: -45.476 Base-Backbone interact. energy: -0.612 local terms energy: -62.444555 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -7.637 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: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -189.617220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.617220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.692263 (E_RNA) where: Base-Base interactions energy: -124.565 where: short stacking energy: -50.101 Base-Backbone interact. energy: 2.801 local terms energy: -67.928074 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -109.997590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.997590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.019626 (E_RNA) where: Base-Base interactions energy: -73.880 where: short stacking energy: -27.223 Base-Backbone interact. energy: -0.370 local terms energy: -46.573561 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -9.516 flat angles C4'-P-C4' energy: -10.386 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -229.592556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.592556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.929654 (E_RNA) where: Base-Base interactions energy: -154.557 where: short stacking energy: -62.216 Base-Backbone interact. energy: -0.207 local terms energy: -76.077869 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -222.364358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.364358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.451164 (E_RNA) where: Base-Base interactions energy: -141.437 where: short stacking energy: -58.201 Base-Backbone interact. energy: -1.311 local terms energy: -80.685577 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -215.880115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.880115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.970606 (E_RNA) where: Base-Base interactions energy: -136.984 where: short stacking energy: -53.808 Base-Backbone interact. energy: -0.572 local terms energy: -78.414971 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -197.361014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.361014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.847639 (E_RNA) where: Base-Base interactions energy: -133.881 where: short stacking energy: -49.006 Base-Backbone interact. energy: -0.009 local terms energy: -63.958130 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -192.651037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.651037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.119998 (E_RNA) where: Base-Base interactions energy: -122.535 where: short stacking energy: -47.309 Base-Backbone interact. energy: 1.141 local terms energy: -71.725949 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -14.067 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: 8 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -192.767343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.767343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.169484 (E_RNA) where: Base-Base interactions energy: -132.766 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.532 local terms energy: -59.871335 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -10.581 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -11.917 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -186.351304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.351304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.538502 (E_RNA) where: Base-Base interactions energy: -123.913 where: short stacking energy: -51.619 Base-Backbone interact. energy: -0.197 local terms energy: -63.427612 where: bonds (distance) C4'-P energy: -8.088 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -14.238 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: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -122.383364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.383364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.742736 (E_RNA) where: Base-Base interactions energy: -78.924 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.899 local terms energy: -47.919814 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -235.806065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.806065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.806065 (E_RNA) where: Base-Base interactions energy: -158.301 where: short stacking energy: -71.484 Base-Backbone interact. energy: -0.317 local terms energy: -79.783396 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -208.958141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.958141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.145868 (E_RNA) where: Base-Base interactions energy: -138.192 where: short stacking energy: -54.427 Base-Backbone interact. energy: 0.667 local terms energy: -71.620141 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -12.955 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: 4 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -213.507391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.507391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.780014 (E_RNA) where: Base-Base interactions energy: -143.048 where: short stacking energy: -61.821 Base-Backbone interact. energy: 0.021 local terms energy: -70.753556 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -203.788285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.788285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.081774 (E_RNA) where: Base-Base interactions energy: -120.000 where: short stacking energy: -45.038 Base-Backbone interact. energy: -1.347 local terms energy: -82.734999 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -196.899160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.899160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.358656 (E_RNA) where: Base-Base interactions energy: -129.716 where: short stacking energy: -50.824 Base-Backbone interact. energy: -0.086 local terms energy: -67.555800 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -184.801615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.801615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.862298 (E_RNA) where: Base-Base interactions energy: -129.190 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.372 local terms energy: -57.300849 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -159.540974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.540974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.787419 (E_RNA) where: Base-Base interactions energy: -109.061 where: short stacking energy: -46.732 Base-Backbone interact. energy: -0.432 local terms energy: -52.599394 where: bonds (distance) C4'-P energy: -8.025 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -76.241594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.241594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.423232 (E_RNA) where: Base-Base interactions energy: -46.921 where: short stacking energy: -18.139 Base-Backbone interact. energy: 0.376 local terms energy: -39.878355 where: bonds (distance) C4'-P energy: -7.236 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: 1.662 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -236.782240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.782240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.963309 (E_RNA) where: Base-Base interactions energy: -152.679 where: short stacking energy: -69.500 Base-Backbone interact. energy: -0.267 local terms energy: -86.419397 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -212.341483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.341483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.484750 (E_RNA) where: Base-Base interactions energy: -142.362 where: short stacking energy: -54.861 Base-Backbone interact. energy: -0.311 local terms energy: -69.811284 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -13.825 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: 6 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -205.188925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.188925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.892868 (E_RNA) where: Base-Base interactions energy: -130.656 where: short stacking energy: -54.510 Base-Backbone interact. energy: -0.411 local terms energy: -74.826494 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -214.131269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.131269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.212251 (E_RNA) where: Base-Base interactions energy: -139.028 where: short stacking energy: -57.415 Base-Backbone interact. energy: -0.959 local terms energy: -74.288405 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -188.720049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.720049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.225270 (E_RNA) where: Base-Base interactions energy: -137.608 where: short stacking energy: -55.685 Base-Backbone interact. energy: -0.475 local terms energy: -52.142696 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -10.354 flat angles C4'-P-C4' energy: -8.135 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -13.934 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: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -195.089376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.089376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.531204 (E_RNA) where: Base-Base interactions energy: -141.032 where: short stacking energy: -55.546 Base-Backbone interact. energy: 0.722 local terms energy: -55.220889 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -7.655 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -181.659996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.659996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.892625 (E_RNA) where: Base-Base interactions energy: -124.802 where: short stacking energy: -47.110 Base-Backbone interact. energy: -0.029 local terms energy: -59.061291 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -83.871796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.871796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.517384 (E_RNA) where: Base-Base interactions energy: -48.266 where: short stacking energy: -17.992 Base-Backbone interact. energy: -0.206 local terms energy: -47.184398 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -12.711 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: 2.932 Dist. restrs. and SS energy: 11.646 (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: 211 Temperature: 0.900000 Total energy: -231.284791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.284791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.666528 (E_RNA) where: Base-Base interactions energy: -144.497 where: short stacking energy: -63.975 Base-Backbone interact. energy: -0.186 local terms energy: -87.224997 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -19.034 Dist. restrs. and SS energy: 0.382 (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: 211 Temperature: 0.964286 Total energy: -227.826629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.826629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.293298 (E_RNA) where: Base-Base interactions energy: -143.074 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.298 local terms energy: -84.921075 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -210.630382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.630382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.097028 (E_RNA) where: Base-Base interactions energy: -139.026 where: short stacking energy: -58.787 Base-Backbone interact. energy: -0.530 local terms energy: -71.541648 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -12.961 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: 4 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -201.181408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.181408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.606917 (E_RNA) where: Base-Base interactions energy: -135.820 where: short stacking energy: -51.683 Base-Backbone interact. energy: -0.870 local terms energy: -65.448886 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -12.693 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -191.536239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.536239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.986329 (E_RNA) where: Base-Base interactions energy: -126.157 where: short stacking energy: -53.973 Base-Backbone interact. energy: -0.667 local terms energy: -66.161939 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -13.732 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: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -210.461610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.461610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.706467 (E_RNA) where: Base-Base interactions energy: -144.366 where: short stacking energy: -57.870 Base-Backbone interact. energy: -0.487 local terms energy: -65.853017 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -9.851 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -164.318926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.318926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.369087 (E_RNA) where: Base-Base interactions energy: -114.530 where: short stacking energy: -41.738 Base-Backbone interact. energy: -1.173 local terms energy: -48.666156 where: bonds (distance) C4'-P energy: -7.043 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -10.277 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -11.726 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -71.305506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.305506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.260709 (E_RNA) where: Base-Base interactions energy: -37.260 where: short stacking energy: -10.315 Base-Backbone interact. energy: 1.357 local terms energy: -51.563192 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: 0.949 Dist. restrs. and SS energy: 14.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -224.988858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.988858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.545441 (E_RNA) where: Base-Base interactions energy: -149.392 where: short stacking energy: -69.576 Base-Backbone interact. energy: -0.238 local terms energy: -77.611930 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -220.431764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.431764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.601217 (E_RNA) where: Base-Base interactions energy: -144.595 where: short stacking energy: -56.165 Base-Backbone interact. energy: -0.284 local terms energy: -75.722187 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -207.088881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.088881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.338999 (E_RNA) where: Base-Base interactions energy: -132.161 where: short stacking energy: -50.323 Base-Backbone interact. energy: -0.501 local terms energy: -74.676812 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -201.187819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.187819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.257016 (E_RNA) where: Base-Base interactions energy: -131.151 where: short stacking energy: -50.697 Base-Backbone interact. energy: 1.436 local terms energy: -71.542336 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -14.299 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: 212 Temperature: 1.157143 Total energy: -215.696860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.696860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.047861 (E_RNA) where: Base-Base interactions energy: -140.079 where: short stacking energy: -53.039 Base-Backbone interact. energy: -0.427 local terms energy: -75.541701 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -172.976062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.976062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.907160 (E_RNA) where: Base-Base interactions energy: -113.175 where: short stacking energy: -39.085 Base-Backbone interact. energy: -0.200 local terms energy: -60.531887 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -11.708 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: 212 Temperature: 1.285714 Total energy: -154.321073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.321073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.040443 (E_RNA) where: Base-Base interactions energy: -105.570 where: short stacking energy: -40.614 Base-Backbone interact. energy: -0.398 local terms energy: -50.072472 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 1.719 (S_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: 212 Temperature: 1.350000 Total energy: -71.370286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.370286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.138124 (E_RNA) where: Base-Base interactions energy: -39.296 where: short stacking energy: -28.418 Base-Backbone interact. energy: -0.578 local terms energy: -43.264914 where: bonds (distance) C4'-P energy: -7.687 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 11.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -232.854311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.854311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.265417 (E_RNA) where: Base-Base interactions energy: -157.992 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.247 local terms energy: -75.026485 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -17.748 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: 213 Temperature: 0.964286 Total energy: -222.064785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.064785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.119072 (E_RNA) where: Base-Base interactions energy: -144.238 where: short stacking energy: -60.286 Base-Backbone interact. energy: -0.162 local terms energy: -77.719736 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -208.611389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.611389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.090280 (E_RNA) where: Base-Base interactions energy: -137.937 where: short stacking energy: -52.552 Base-Backbone interact. energy: -0.351 local terms energy: -70.875105 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -207.738672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.738672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.983186 (E_RNA) where: Base-Base interactions energy: -134.530 where: short stacking energy: -49.149 Base-Backbone interact. energy: -0.248 local terms energy: -73.537404 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -197.552775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.552775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.955286 (E_RNA) where: Base-Base interactions energy: -132.351 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.433 local terms energy: -66.264096 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -16.196 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -163.781198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.781198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.567235 (E_RNA) where: Base-Base interactions energy: -126.299 where: short stacking energy: -48.631 Base-Backbone interact. energy: 0.884 local terms energy: -39.152578 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -8.666 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -2.803 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -139.572316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.572316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.098425 (E_RNA) where: Base-Base interactions energy: -91.878 where: short stacking energy: -31.173 Base-Backbone interact. energy: -0.263 local terms energy: -55.957887 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 8.526 (S_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: -75.768297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.768297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.478461 (E_RNA) where: Base-Base interactions energy: -51.256 where: short stacking energy: -23.217 Base-Backbone interact. energy: -0.692 local terms energy: -39.530303 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -1.943 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 15.710 (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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -233.622613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.622613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.730686 (E_RNA) where: Base-Base interactions energy: -155.100 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.186 local terms energy: -78.444167 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -16.057 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: 6 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -218.292089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.292089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.775774 (E_RNA) where: Base-Base interactions energy: -138.031 where: short stacking energy: -57.914 Base-Backbone interact. energy: -0.398 local terms energy: -80.346603 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -210.378803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.378803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.413320 (E_RNA) where: Base-Base interactions energy: -131.947 where: short stacking energy: -54.896 Base-Backbone interact. energy: -0.253 local terms energy: -80.009610 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -207.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.980812 (E_RNA) where: Base-Base interactions energy: -138.578 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.169 local terms energy: -69.234167 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -182.736032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.736032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.417335 (E_RNA) where: Base-Base interactions energy: -118.769 where: short stacking energy: -47.952 Base-Backbone interact. energy: -0.031 local terms energy: -64.617292 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -12.265 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -205.728600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.728600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.081111 (E_RNA) where: Base-Base interactions energy: -135.571 where: short stacking energy: -52.592 Base-Backbone interact. energy: -0.750 local terms energy: -69.759768 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -80.093914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.093914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.906987 (E_RNA) where: Base-Base interactions energy: -57.020 where: short stacking energy: -16.770 Base-Backbone interact. energy: 0.411 local terms energy: -38.298268 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -6.823 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: 2.920 Dist. restrs. and SS energy: 14.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -117.771177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.771177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.059439 (E_RNA) where: Base-Base interactions energy: -78.006 where: short stacking energy: -38.380 Base-Backbone interact. energy: 1.534 local terms energy: -50.606053 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -8.167 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -11.108 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -236.931685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.931685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.637720 (E_RNA) where: Base-Base interactions energy: -150.703 where: short stacking energy: -72.406 Base-Backbone interact. energy: -0.538 local terms energy: -87.164256 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -208.825211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.825211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.343075 (E_RNA) where: Base-Base interactions energy: -139.079 where: short stacking energy: -51.441 Base-Backbone interact. energy: 0.307 local terms energy: -70.571222 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -207.684473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.684473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.902796 (E_RNA) where: Base-Base interactions energy: -134.895 where: short stacking energy: -52.292 Base-Backbone interact. energy: -0.346 local terms energy: -72.731159 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -14.951 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -187.261807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.261807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.382432 (E_RNA) where: Base-Base interactions energy: -127.311 where: short stacking energy: -47.739 Base-Backbone interact. energy: -0.293 local terms energy: -59.778786 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -196.656383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.656383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.737261 (E_RNA) where: Base-Base interactions energy: -130.088 where: short stacking energy: -49.428 Base-Backbone interact. energy: 0.088 local terms energy: -66.737263 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -178.597934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.597934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.222076 (E_RNA) where: Base-Base interactions energy: -114.946 where: short stacking energy: -37.003 Base-Backbone interact. energy: 0.934 local terms energy: -65.759154 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -9.908 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -102.572345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.572345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.157287 (E_RNA) where: Base-Base interactions energy: -63.953 where: short stacking energy: -32.085 Base-Backbone interact. energy: -0.305 local terms energy: -53.934692 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 13.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -154.420196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.420196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.361695 (E_RNA) where: Base-Base interactions energy: -100.018 where: short stacking energy: -37.367 Base-Backbone interact. energy: -0.047 local terms energy: -56.296605 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -7.594 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -235.095491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.095491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.710974 (E_RNA) where: Base-Base interactions energy: -156.929 where: short stacking energy: -73.539 Base-Backbone interact. energy: -0.135 local terms energy: -79.037434 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -16.636 Dist. restrs. and SS energy: 0.615 (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: 5 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -216.501606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.501606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.636010 (E_RNA) where: Base-Base interactions energy: -135.885 where: short stacking energy: -53.150 Base-Backbone interact. energy: 0.689 local terms energy: -82.455864 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -208.296310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.296310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.847247 (E_RNA) where: Base-Base interactions energy: -145.101 where: short stacking energy: -56.354 Base-Backbone interact. energy: 0.668 local terms energy: -64.414188 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -12.758 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -192.877464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.877464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.990081 (E_RNA) where: Base-Base interactions energy: -131.897 where: short stacking energy: -48.602 Base-Backbone interact. energy: -0.479 local terms energy: -61.894762 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -182.863470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.863470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.067380 (E_RNA) where: Base-Base interactions energy: -123.744 where: short stacking energy: -43.768 Base-Backbone interact. energy: -0.283 local terms energy: -59.192354 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -196.787364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.787364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.180952 (E_RNA) where: Base-Base interactions energy: -136.783 where: short stacking energy: -53.298 Base-Backbone interact. energy: 1.650 local terms energy: -65.047699 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -12.193 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 3.394 (S_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: 216 Temperature: 1.285714 Total energy: -129.058573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.058573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.301496 (E_RNA) where: Base-Base interactions energy: -87.250 where: short stacking energy: -29.442 Base-Backbone interact. energy: 0.494 local terms energy: -52.545943 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -7.754 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -97.197388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.197388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.504537 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -24.640 Base-Backbone interact. energy: -0.583 local terms energy: -59.855577 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 7.307 (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: 217 Temperature: 0.900000 Total energy: -235.768482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.768482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.801541 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -64.923 Base-Backbone interact. energy: 0.533 local terms energy: -81.309520 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.033 (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: 2 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -206.228635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.228635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.593140 (E_RNA) where: Base-Base interactions energy: -134.589 where: short stacking energy: -57.012 Base-Backbone interact. energy: -0.006 local terms energy: -72.264587 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -197.439301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.439301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.323672 (E_RNA) where: Base-Base interactions energy: -126.057 where: short stacking energy: -54.939 Base-Backbone interact. energy: -0.127 local terms energy: -73.212191 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -196.384823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.384823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.424858 (E_RNA) where: Base-Base interactions energy: -131.107 where: short stacking energy: -51.496 Base-Backbone interact. energy: -0.627 local terms energy: -65.690097 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -12.937 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -191.565427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.565427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.043864 (E_RNA) where: Base-Base interactions energy: -128.633 where: short stacking energy: -45.145 Base-Backbone interact. energy: -0.729 local terms energy: -63.585704 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -196.576159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.576159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.745944 (E_RNA) where: Base-Base interactions energy: -133.238 where: short stacking energy: -58.201 Base-Backbone interact. energy: 0.224 local terms energy: -63.731568 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -12.050 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -182.987951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.987951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.076471 (E_RNA) where: Base-Base interactions energy: -125.935 where: short stacking energy: -49.974 Base-Backbone interact. energy: -0.372 local terms energy: -56.769742 where: bonds (distance) C4'-P energy: -4.755 bonds (distance) P-C4' energy: -14.401 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -10.606 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: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -95.970818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.970818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.959773 (E_RNA) where: Base-Base interactions energy: -59.673 where: short stacking energy: -20.145 Base-Backbone interact. energy: -0.069 local terms energy: -44.218229 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -4.224 tors. eta vs tors. theta energy: 1.537 Dist. restrs. and SS energy: 7.989 (S_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: 218 Temperature: 0.900000 Total energy: -241.865695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.865695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.147578 (E_RNA) where: Base-Base interactions energy: -157.850 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.546 local terms energy: -84.861460 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -211.938377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.938377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.554151 (E_RNA) where: Base-Base interactions energy: -141.730 where: short stacking energy: -59.095 Base-Backbone interact. energy: -0.008 local terms energy: -70.816292 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -15.393 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -208.273746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.273746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.840010 (E_RNA) where: Base-Base interactions energy: -135.336 where: short stacking energy: -54.420 Base-Backbone interact. energy: -0.226 local terms energy: -73.278576 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -14.545 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: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -189.891058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.891058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.210162 (E_RNA) where: Base-Base interactions energy: -128.073 where: short stacking energy: -47.124 Base-Backbone interact. energy: 0.956 local terms energy: -65.093234 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -193.652976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.652976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.309499 (E_RNA) where: Base-Base interactions energy: -130.057 where: short stacking energy: -50.011 Base-Backbone interact. energy: -0.506 local terms energy: -64.522370 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -5.039 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -16.649 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -199.639616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.639616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.745915 (E_RNA) where: Base-Base interactions energy: -129.540 where: short stacking energy: -53.849 Base-Backbone interact. energy: -1.272 local terms energy: -69.934050 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -14.928 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: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -163.120245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.120245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.518337 (E_RNA) where: Base-Base interactions energy: -106.760 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.358 local terms energy: -57.399560 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -130.322645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.761596 (E_RNA) where: Base-Base interactions energy: -90.953 where: short stacking energy: -33.516 Base-Backbone interact. energy: -0.409 local terms energy: -42.772581 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -10.587 flat angles C4'-P-C4' energy: -10.719 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -234.103089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.103089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.319585 (E_RNA) where: Base-Base interactions energy: -155.291 where: short stacking energy: -69.028 Base-Backbone interact. energy: -0.149 local terms energy: -81.278770 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -215.366777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.366777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.528711 (E_RNA) where: Base-Base interactions energy: -145.900 where: short stacking energy: -61.294 Base-Backbone interact. energy: -0.269 local terms energy: -71.600708 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -17.843 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -202.486281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.486281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.222297 (E_RNA) where: Base-Base interactions energy: -134.208 where: short stacking energy: -61.059 Base-Backbone interact. energy: -0.066 local terms energy: -68.948456 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -212.979973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.979973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.503123 (E_RNA) where: Base-Base interactions energy: -142.600 where: short stacking energy: -56.789 Base-Backbone interact. energy: -0.685 local terms energy: -70.217950 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -194.361441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.361441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.047301 (E_RNA) where: Base-Base interactions energy: -116.331 where: short stacking energy: -44.016 Base-Backbone interact. energy: -1.573 local terms energy: -77.143595 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -14.669 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: 4 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -192.918743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.918743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.693449 (E_RNA) where: Base-Base interactions energy: -125.943 where: short stacking energy: -48.211 Base-Backbone interact. energy: -1.184 local terms energy: -66.990755 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -153.548622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.548622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.696939 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -29.992 Base-Backbone interact. energy: 4.106 local terms energy: -55.732620 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -145.104147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.104147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.931885 (E_RNA) where: Base-Base interactions energy: -96.501 where: short stacking energy: -35.750 Base-Backbone interact. energy: -0.521 local terms energy: -50.909890 where: bonds (distance) C4'-P energy: -4.163 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -7.457 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -218.524957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.524957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.654493 (E_RNA) where: Base-Base interactions energy: -139.073 where: short stacking energy: -57.370 Base-Backbone interact. energy: -0.271 local terms energy: -81.331373 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -240.827530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.827530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.189641 (E_RNA) where: Base-Base interactions energy: -155.618 where: short stacking energy: -68.536 Base-Backbone interact. energy: -0.487 local terms energy: -85.337185 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -216.248169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.248169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.449308 (E_RNA) where: Base-Base interactions energy: -143.063 where: short stacking energy: -59.791 Base-Backbone interact. energy: 2.184 local terms energy: -75.570232 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -15.886 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: 2 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -192.433299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.433299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.663044 (E_RNA) where: Base-Base interactions energy: -129.446 where: short stacking energy: -50.978 Base-Backbone interact. energy: -0.184 local terms energy: -65.032700 where: bonds (distance) C4'-P energy: -9.141 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -204.428614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.428614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.683533 (E_RNA) where: Base-Base interactions energy: -139.173 where: short stacking energy: -52.801 Base-Backbone interact. energy: 0.722 local terms energy: -66.232120 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -206.084225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.084225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.128063 (E_RNA) where: Base-Base interactions energy: -140.421 where: short stacking energy: -58.181 Base-Backbone interact. energy: -0.478 local terms energy: -65.593759 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -180.639654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.639654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.320305 (E_RNA) where: Base-Base interactions energy: -126.488 where: short stacking energy: -49.321 Base-Backbone interact. energy: 0.519 local terms energy: -55.351873 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -9.660 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -104.128397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.128397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.439135 (E_RNA) where: Base-Base interactions energy: -60.680 where: short stacking energy: -17.255 Base-Backbone interact. energy: 1.058 local terms energy: -53.479418 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -212.402071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.402071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.502353 (E_RNA) where: Base-Base interactions energy: -138.275 where: short stacking energy: -50.786 Base-Backbone interact. energy: -0.161 local terms energy: -74.993232 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -237.537521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.537521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.591998 (E_RNA) where: Base-Base interactions energy: -155.498 where: short stacking energy: -66.917 Base-Backbone interact. energy: -0.413 local terms energy: -82.555036 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -225.391793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.391793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.431994 (E_RNA) where: Base-Base interactions energy: -147.826 where: short stacking energy: -60.665 Base-Backbone interact. energy: -0.993 local terms energy: -76.613672 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -18.130 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: 6 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -203.118249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.118249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.656689 (E_RNA) where: Base-Base interactions energy: -130.860 where: short stacking energy: -49.869 Base-Backbone interact. energy: -0.264 local terms energy: -72.532224 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -193.359520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.359520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.878434 (E_RNA) where: Base-Base interactions energy: -129.917 where: short stacking energy: -50.790 Base-Backbone interact. energy: -0.259 local terms energy: -63.702409 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -12.358 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -193.877447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.877447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.537003 (E_RNA) where: Base-Base interactions energy: -132.885 where: short stacking energy: -48.960 Base-Backbone interact. energy: -0.475 local terms energy: -62.046556 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -181.065954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.065954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.797859 (E_RNA) where: Base-Base interactions energy: -131.387 where: short stacking energy: -58.346 Base-Backbone interact. energy: 0.609 local terms energy: -56.662491 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -8.452 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -90.430088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.430088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.388760 (E_RNA) where: Base-Base interactions energy: -63.152 where: short stacking energy: -16.945 Base-Backbone interact. energy: 1.129 local terms energy: -40.293711 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -2.367 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -228.111246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.111246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356107 (E_RNA) where: Base-Base interactions energy: -147.550 where: short stacking energy: -64.110 Base-Backbone interact. energy: -0.723 local terms energy: -80.752379 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -209.637423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.637423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.038131 (E_RNA) where: Base-Base interactions energy: -137.110 where: short stacking energy: -50.853 Base-Backbone interact. energy: -0.032 local terms energy: -74.191557 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -231.426486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.426486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.897799 (E_RNA) where: Base-Base interactions energy: -152.398 where: short stacking energy: -59.817 Base-Backbone interact. energy: -1.090 local terms energy: -78.409350 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -200.725284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.725284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.451482 (E_RNA) where: Base-Base interactions energy: -129.449 where: short stacking energy: -54.499 Base-Backbone interact. energy: 0.690 local terms energy: -72.692292 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -185.623804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.623804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.303814 (E_RNA) where: Base-Base interactions energy: -123.949 where: short stacking energy: -42.548 Base-Backbone interact. energy: -0.375 local terms energy: -64.980127 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -186.765550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.765550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.344265 (E_RNA) where: Base-Base interactions energy: -123.411 where: short stacking energy: -45.272 Base-Backbone interact. energy: -0.108 local terms energy: -63.825540 where: bonds (distance) C4'-P energy: -8.502 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -106.202809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.202809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.246391 (E_RNA) where: Base-Base interactions energy: -69.783 where: short stacking energy: -29.595 Base-Backbone interact. energy: -0.428 local terms energy: -49.343082 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -6.600 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 12.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -144.952876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.952876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.481677 (E_RNA) where: Base-Base interactions energy: -95.483 where: short stacking energy: -29.320 Base-Backbone interact. energy: 0.613 local terms energy: -51.690121 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -8.093 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -223.224563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.224563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.311404 (E_RNA) where: Base-Base interactions energy: -144.411 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.394 local terms energy: -80.974758 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -17.989 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -235.494520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.494520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.494520 (E_RNA) where: Base-Base interactions energy: -154.455 where: short stacking energy: -66.081 Base-Backbone interact. energy: -0.753 local terms energy: -80.286788 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -214.278107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.278107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.765262 (E_RNA) where: Base-Base interactions energy: -147.538 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.131 local terms energy: -67.163424 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -17.313 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -208.962873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.962873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.320620 (E_RNA) where: Base-Base interactions energy: -137.018 where: short stacking energy: -52.809 Base-Backbone interact. energy: -0.696 local terms energy: -71.606346 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -15.423 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: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -184.817603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.817603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.213325 (E_RNA) where: Base-Base interactions energy: -122.838 where: short stacking energy: -44.998 Base-Backbone interact. energy: -0.701 local terms energy: -61.674902 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -185.966020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.966020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.129425 (E_RNA) where: Base-Base interactions energy: -118.488 where: short stacking energy: -46.663 Base-Backbone interact. energy: -0.011 local terms energy: -68.630942 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -121.828206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.828206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.128346 (E_RNA) where: Base-Base interactions energy: -80.247 where: short stacking energy: -29.592 Base-Backbone interact. energy: -0.419 local terms energy: -51.476504 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -4.533 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -165.310025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.310025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.722762 (E_RNA) where: Base-Base interactions energy: -106.252 where: short stacking energy: -40.868 Base-Backbone interact. energy: -0.224 local terms energy: -61.246286 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -9.206 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -228.307717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.307717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.352843 (E_RNA) where: Base-Base interactions energy: -152.425 where: short stacking energy: -65.619 Base-Backbone interact. energy: -0.740 local terms energy: -75.187583 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -16.756 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: 224 Temperature: 0.964286 Total energy: -230.042114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.042114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.224323 (E_RNA) where: Base-Base interactions energy: -145.966 where: short stacking energy: -61.891 Base-Backbone interact. energy: -0.005 local terms energy: -88.184282 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -18.315 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.931 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -207.027964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.027964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.530171 (E_RNA) where: Base-Base interactions energy: -139.118 where: short stacking energy: -62.649 Base-Backbone interact. energy: -0.517 local terms energy: -67.895147 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -213.630467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.630467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.850539 (E_RNA) where: Base-Base interactions energy: -145.791 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.237 local terms energy: -70.446892 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -181.627404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.627404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.504931 (E_RNA) where: Base-Base interactions energy: -116.263 where: short stacking energy: -40.508 Base-Backbone interact. energy: -0.495 local terms energy: -65.746546 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -11.033 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -12.779 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -170.447107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.447107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.567175 (E_RNA) where: Base-Base interactions energy: -106.666 where: short stacking energy: -41.540 Base-Backbone interact. energy: -0.337 local terms energy: -67.564369 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -10.955 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -177.822620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.822620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.027406 (E_RNA) where: Base-Base interactions energy: -116.796 where: short stacking energy: -36.621 Base-Backbone interact. energy: -0.501 local terms energy: -60.749348 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -130.493102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.493102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.809730 (E_RNA) where: Base-Base interactions energy: -89.493 where: short stacking energy: -28.412 Base-Backbone interact. energy: -0.762 local terms energy: -44.625003 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -1.742 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -235.509997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.509997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.659255 (E_RNA) where: Base-Base interactions energy: -159.930 where: short stacking energy: -73.281 Base-Backbone interact. energy: -0.651 local terms energy: -75.665901 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -14.858 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -235.017198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.017198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.064861 (E_RNA) where: Base-Base interactions energy: -158.606 where: short stacking energy: -66.954 Base-Backbone interact. energy: -0.340 local terms energy: -77.182415 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -223.381328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.381328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.991904 (E_RNA) where: Base-Base interactions energy: -149.931 where: short stacking energy: -67.235 Base-Backbone interact. energy: -0.589 local terms energy: -74.471493 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -19.094 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -207.559422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.559422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.765587 (E_RNA) where: Base-Base interactions energy: -129.792 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.211 local terms energy: -77.762547 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -204.183788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.183788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.278704 (E_RNA) where: Base-Base interactions energy: -140.970 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.058 local terms energy: -65.465195 where: bonds (distance) C4'-P energy: -9.305 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -182.685040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.685040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.783490 (E_RNA) where: Base-Base interactions energy: -129.421 where: short stacking energy: -46.506 Base-Backbone interact. energy: -0.111 local terms energy: -53.251536 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -5.413 tors. eta vs tors. theta energy: -10.094 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -179.521626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.521626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.878327 (E_RNA) where: Base-Base interactions energy: -124.108 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.272 local terms energy: -55.498577 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -137.744981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.744981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.182028 (E_RNA) where: Base-Base interactions energy: -94.910 where: short stacking energy: -25.045 Base-Backbone interact. energy: 0.250 local terms energy: -47.623785 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -1.926 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -234.545488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.545488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.614122 (E_RNA) where: Base-Base interactions energy: -152.338 where: short stacking energy: -63.362 Base-Backbone interact. energy: -0.474 local terms energy: -84.203583 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -230.042691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.042691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.242287 (E_RNA) where: Base-Base interactions energy: -149.959 where: short stacking energy: -62.474 Base-Backbone interact. energy: -0.567 local terms energy: -79.854633 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -211.503992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.503992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.791399 (E_RNA) where: Base-Base interactions energy: -140.493 where: short stacking energy: -61.006 Base-Backbone interact. energy: -0.424 local terms energy: -70.873762 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -201.075217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.075217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.868967 (E_RNA) where: Base-Base interactions energy: -136.326 where: short stacking energy: -49.932 Base-Backbone interact. energy: -0.110 local terms energy: -66.432951 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -197.046335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.046335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.350089 (E_RNA) where: Base-Base interactions energy: -126.436 where: short stacking energy: -50.973 Base-Backbone interact. energy: -0.238 local terms energy: -70.675816 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -12.641 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -9.793 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: 226 Temperature: 1.221429 Total energy: -191.259611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.259611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.509631 (E_RNA) where: Base-Base interactions energy: -118.008 where: short stacking energy: -48.052 Base-Backbone interact. energy: -0.080 local terms energy: -74.422483 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -11.733 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: 8 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -174.820807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.820807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.139109 (E_RNA) where: Base-Base interactions energy: -122.935 where: short stacking energy: -48.425 Base-Backbone interact. energy: -0.113 local terms energy: -56.022752 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -127.414709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.414709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.292830 (E_RNA) where: Base-Base interactions energy: -87.419 where: short stacking energy: -34.692 Base-Backbone interact. energy: -0.281 local terms energy: -45.592969 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -6.287 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -217.282453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.282453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.785456 (E_RNA) where: Base-Base interactions energy: -143.389 where: short stacking energy: -60.980 Base-Backbone interact. energy: 2.075 local terms energy: -78.665836 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -219.761706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.761706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.956953 (E_RNA) where: Base-Base interactions energy: -145.875 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.156 local terms energy: -73.925388 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -197.530211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.530211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.163635 (E_RNA) where: Base-Base interactions energy: -131.848 where: short stacking energy: -47.959 Base-Backbone interact. energy: -1.324 local terms energy: -64.991299 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -12.267 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -210.080945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.080945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.489869 (E_RNA) where: Base-Base interactions energy: -138.469 where: short stacking energy: -57.493 Base-Backbone interact. energy: -0.368 local terms energy: -71.652709 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -194.503137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.503137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.577277 (E_RNA) where: Base-Base interactions energy: -127.341 where: short stacking energy: -47.149 Base-Backbone interact. energy: -0.184 local terms energy: -67.052760 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -11.153 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -182.456688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.456688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.587882 (E_RNA) where: Base-Base interactions energy: -117.254 where: short stacking energy: -48.736 Base-Backbone interact. energy: -0.012 local terms energy: -67.322561 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -162.838403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.838403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.896273 (E_RNA) where: Base-Base interactions energy: -107.080 where: short stacking energy: -40.834 Base-Backbone interact. energy: 0.451 local terms energy: -58.267061 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -149.788660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.788660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.776143 (E_RNA) where: Base-Base interactions energy: -102.658 where: short stacking energy: -35.404 Base-Backbone interact. energy: -0.488 local terms energy: -50.645059 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -227.356495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.356495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.455348 (E_RNA) where: Base-Base interactions energy: -160.231 where: short stacking energy: -70.224 Base-Backbone interact. energy: -0.622 local terms energy: -66.755622 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -9.385 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -225.636886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.636886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.707203 (E_RNA) where: Base-Base interactions energy: -146.068 where: short stacking energy: -57.278 Base-Backbone interact. energy: -0.210 local terms energy: -79.837918 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -196.287195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.287195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.439928 (E_RNA) where: Base-Base interactions energy: -123.906 where: short stacking energy: -45.894 Base-Backbone interact. energy: 0.124 local terms energy: -72.657617 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -211.907770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.907770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.948253 (E_RNA) where: Base-Base interactions energy: -135.011 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.243 local terms energy: -77.693764 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -210.963286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.963286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.290541 (E_RNA) where: Base-Base interactions energy: -138.498 where: short stacking energy: -58.513 Base-Backbone interact. energy: -0.449 local terms energy: -72.566688 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -189.867688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.867688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.783157 (E_RNA) where: Base-Base interactions energy: -127.391 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.134 local terms energy: -65.002471 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -149.841544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.841544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.472515 (E_RNA) where: Base-Base interactions energy: -96.495 where: short stacking energy: -24.593 Base-Backbone interact. energy: -0.312 local terms energy: -53.664881 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -3.919 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: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -130.228268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.228268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.499507 (E_RNA) where: Base-Base interactions energy: -80.154 where: short stacking energy: -28.334 Base-Backbone interact. energy: -0.551 local terms energy: -55.795964 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -225.434904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.434904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.250544 (E_RNA) where: Base-Base interactions energy: -148.202 where: short stacking energy: -63.001 Base-Backbone interact. energy: -0.787 local terms energy: -77.725627 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.816 (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: 1 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -222.482576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.482576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.572053 (E_RNA) where: Base-Base interactions energy: -147.014 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.219 local terms energy: -77.081608 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -204.585342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.585342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.629357 (E_RNA) where: Base-Base interactions energy: -137.908 where: short stacking energy: -51.286 Base-Backbone interact. energy: -0.578 local terms energy: -66.143669 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -9.412 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -219.042182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.042182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.111180 (E_RNA) where: Base-Base interactions energy: -142.294 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.339 local terms energy: -76.478154 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -14.744 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: 4 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -196.049415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.049415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.197468 (E_RNA) where: Base-Base interactions energy: -131.556 where: short stacking energy: -45.453 Base-Backbone interact. energy: 0.672 local terms energy: -66.313483 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -14.274 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: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -177.674708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.674708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.439600 (E_RNA) where: Base-Base interactions energy: -112.902 where: short stacking energy: -39.889 Base-Backbone interact. energy: -0.020 local terms energy: -66.783538 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -143.669111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.669111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.081890 (E_RNA) where: Base-Base interactions energy: -85.784 where: short stacking energy: -30.652 Base-Backbone interact. energy: -0.180 local terms energy: -63.117591 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -4.608 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -125.826685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.826685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.962428 (E_RNA) where: Base-Base interactions energy: -86.017 where: short stacking energy: -29.545 Base-Backbone interact. energy: 1.075 local terms energy: -47.254952 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -7.153 flat angles P-C4'-P energy: -3.281 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -233.764241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.764241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.930340 (E_RNA) where: Base-Base interactions energy: -151.854 where: short stacking energy: -62.135 Base-Backbone interact. energy: -0.450 local terms energy: -83.178078 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -223.118584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.118584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.411868 (E_RNA) where: Base-Base interactions energy: -148.805 where: short stacking energy: -63.921 Base-Backbone interact. energy: -0.633 local terms energy: -74.759820 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -14.289 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -209.011095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.011095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.321459 (E_RNA) where: Base-Base interactions energy: -142.865 where: short stacking energy: -59.449 Base-Backbone interact. energy: -0.743 local terms energy: -66.073825 where: bonds (distance) C4'-P energy: -10.387 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -205.081011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.081011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.230413 (E_RNA) where: Base-Base interactions energy: -135.998 where: short stacking energy: -44.232 Base-Backbone interact. energy: -1.074 local terms energy: -68.159045 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -186.842649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.842649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.623927 (E_RNA) where: Base-Base interactions energy: -125.721 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.151 local terms energy: -62.542207 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -8.067 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -13.275 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -198.440051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.440051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.994826 (E_RNA) where: Base-Base interactions energy: -129.277 where: short stacking energy: -47.271 Base-Backbone interact. energy: -0.686 local terms energy: -70.031665 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -131.709698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.709698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.402178 (E_RNA) where: Base-Base interactions energy: -83.020 where: short stacking energy: -23.734 Base-Backbone interact. energy: 0.278 local terms energy: -55.622155 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -121.505449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.505449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.371106 (E_RNA) where: Base-Base interactions energy: -77.182 where: short stacking energy: -30.244 Base-Backbone interact. energy: 0.021 local terms energy: -50.209823 where: bonds (distance) C4'-P energy: -5.591 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -1.539 Dist. restrs. and SS energy: 5.866 (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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -236.565968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.565968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.094666 (E_RNA) where: Base-Base interactions energy: -151.416 where: short stacking energy: -65.179 Base-Backbone interact. energy: -0.310 local terms energy: -86.295323 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -227.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.127565 (E_RNA) where: Base-Base interactions energy: -146.166 where: short stacking energy: -59.813 Base-Backbone interact. energy: -0.722 local terms energy: -80.598536 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -213.162723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.162723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.352059 (E_RNA) where: Base-Base interactions energy: -136.889 where: short stacking energy: -55.782 Base-Backbone interact. energy: 0.125 local terms energy: -76.587922 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -190.946312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.946312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.858836 (E_RNA) where: Base-Base interactions energy: -125.018 where: short stacking energy: -46.717 Base-Backbone interact. energy: -0.168 local terms energy: -66.672745 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -12.722 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: 6 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -192.714432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.714432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.936161 (E_RNA) where: Base-Base interactions energy: -121.667 where: short stacking energy: -38.019 Base-Backbone interact. energy: -1.030 local terms energy: -70.239297 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -8.223 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: 4 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -199.815752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.815752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.301403 (E_RNA) where: Base-Base interactions energy: -134.447 where: short stacking energy: -51.705 Base-Backbone interact. energy: -1.063 local terms energy: -65.791230 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -134.125372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.125372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.324889 (E_RNA) where: Base-Base interactions energy: -91.055 where: short stacking energy: -26.614 Base-Backbone interact. energy: -0.520 local terms energy: -51.194927 where: bonds (distance) C4'-P energy: -9.508 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -3.715 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -114.998389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.998389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.453796 (E_RNA) where: Base-Base interactions energy: -78.193 where: short stacking energy: -21.124 Base-Backbone interact. energy: -0.723 local terms energy: -38.876570 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -8.329 flat angles P-C4'-P energy: 1.364 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 1.455 (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: 232 Temperature: 0.900000 Total energy: -228.735061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.735061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.270010 (E_RNA) where: Base-Base interactions energy: -153.131 where: short stacking energy: -67.409 Base-Backbone interact. energy: -0.468 local terms energy: -76.214750 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -228.900720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.900720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.955949 (E_RNA) where: Base-Base interactions energy: -152.321 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.673 local terms energy: -76.063356 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -205.713984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.713984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.789624 (E_RNA) where: Base-Base interactions energy: -139.176 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.612 local terms energy: -66.001689 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -10.667 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -199.399851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.399851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.405749 (E_RNA) where: Base-Base interactions energy: -137.181 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.089 local terms energy: -63.136099 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -207.264064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.264064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.509722 (E_RNA) where: Base-Base interactions energy: -144.756 where: short stacking energy: -62.895 Base-Backbone interact. energy: -1.092 local terms energy: -63.660918 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: 1.394 tors. eta vs tors. theta energy: -19.053 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -192.619705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.619705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.853604 (E_RNA) where: Base-Base interactions energy: -127.989 where: short stacking energy: -48.167 Base-Backbone interact. energy: -0.655 local terms energy: -64.209731 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -145.894977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.894977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.175970 (E_RNA) where: Base-Base interactions energy: -96.487 where: short stacking energy: -31.783 Base-Backbone interact. energy: -0.497 local terms energy: -51.184807 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -129.496576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.496576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.745491 (E_RNA) where: Base-Base interactions energy: -94.460 where: short stacking energy: -38.326 Base-Backbone interact. energy: -0.453 local terms energy: -46.714566 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -239.152273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.152273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.226605 (E_RNA) where: Base-Base interactions energy: -157.768 where: short stacking energy: -71.565 Base-Backbone interact. energy: -0.388 local terms energy: -81.440230 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.074 (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: 7 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -232.090959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.090959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.268850 (E_RNA) where: Base-Base interactions energy: -148.013 where: short stacking energy: -65.074 Base-Backbone interact. energy: -0.881 local terms energy: -83.740881 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -212.144670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.144670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.384278 (E_RNA) where: Base-Base interactions energy: -137.324 where: short stacking energy: -53.724 Base-Backbone interact. energy: -0.758 local terms energy: -74.302012 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -209.127371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.127371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.023480 (E_RNA) where: Base-Base interactions energy: -143.658 where: short stacking energy: -54.723 Base-Backbone interact. energy: -0.783 local terms energy: -65.583253 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -9.309 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -192.264705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.264705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.392362 (E_RNA) where: Base-Base interactions energy: -130.661 where: short stacking energy: -46.127 Base-Backbone interact. energy: -0.288 local terms energy: -61.444230 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -9.172 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: 6 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -177.957430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.957430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.735864 (E_RNA) where: Base-Base interactions energy: -113.608 where: short stacking energy: -44.518 Base-Backbone interact. energy: -0.895 local terms energy: -64.232666 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -12.196 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: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -132.270155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.270155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.799709 (E_RNA) where: Base-Base interactions energy: -79.280 where: short stacking energy: -34.400 Base-Backbone interact. energy: -0.316 local terms energy: -61.463054 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -116.569972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.569972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.185945 (E_RNA) where: Base-Base interactions energy: -70.970 where: short stacking energy: -24.658 Base-Backbone interact. energy: -0.281 local terms energy: -51.631596 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 5.616 (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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -231.600018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.600018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.691315 (E_RNA) where: Base-Base interactions energy: -150.679 where: short stacking energy: -65.294 Base-Backbone interact. energy: 0.308 local terms energy: -81.319960 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -16.813 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: 1 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -225.691429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.691429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.271841 (E_RNA) where: Base-Base interactions energy: -148.439 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.585 local terms energy: -77.247712 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -19.839 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: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -226.752530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.752530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.701016 (E_RNA) where: Base-Base interactions energy: -146.064 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.301 local terms energy: -81.758456 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -16.540 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -199.812074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.812074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.207791 (E_RNA) where: Base-Base interactions energy: -134.995 where: short stacking energy: -55.074 Base-Backbone interact. energy: -0.723 local terms energy: -64.489037 where: bonds (distance) C4'-P energy: -12.254 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -12.203 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -176.743017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.743017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.262470 (E_RNA) where: Base-Base interactions energy: -115.463 where: short stacking energy: -42.163 Base-Backbone interact. energy: -0.589 local terms energy: -61.210882 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -183.746704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.746704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.791660 (E_RNA) where: Base-Base interactions energy: -123.335 where: short stacking energy: -43.082 Base-Backbone interact. energy: 0.328 local terms energy: -62.455459 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -164.866196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.866196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.007653 (E_RNA) where: Base-Base interactions energy: -113.761 where: short stacking energy: -44.432 Base-Backbone interact. energy: -0.206 local terms energy: -52.040567 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -125.186066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.186066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.549585 (E_RNA) where: Base-Base interactions energy: -69.061 where: short stacking energy: -26.907 Base-Backbone interact. energy: -0.473 local terms energy: -65.015225 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 9.364 (S_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: 235 Temperature: 0.900000 Total energy: -231.413698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.413698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.499970 (E_RNA) where: Base-Base interactions energy: -151.474 where: short stacking energy: -64.632 Base-Backbone interact. energy: -1.082 local terms energy: -78.943644 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -13.862 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: 4 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -224.368334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.368334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.977323 (E_RNA) where: Base-Base interactions energy: -157.070 where: short stacking energy: -60.083 Base-Backbone interact. energy: -0.831 local terms energy: -67.076827 where: bonds (distance) C4'-P energy: -5.609 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -226.120368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.120368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.460821 (E_RNA) where: Base-Base interactions energy: -154.748 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.566 local terms energy: -71.146432 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -202.112011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.112011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.275503 (E_RNA) where: Base-Base interactions energy: -139.334 where: short stacking energy: -58.371 Base-Backbone interact. energy: 0.239 local terms energy: -63.629048 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -187.839937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.839937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.747470 (E_RNA) where: Base-Base interactions energy: -126.115 where: short stacking energy: -42.852 Base-Backbone interact. energy: -0.481 local terms energy: -62.151146 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -10.233 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -178.158226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.158226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.643216 (E_RNA) where: Base-Base interactions energy: -119.191 where: short stacking energy: -48.869 Base-Backbone interact. energy: -0.258 local terms energy: -60.194145 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -169.812211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.812211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.206674 (E_RNA) where: Base-Base interactions energy: -118.219 where: short stacking energy: -40.911 Base-Backbone interact. energy: 2.616 local terms energy: -54.603382 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -102.545433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.545433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.908747 (E_RNA) where: Base-Base interactions energy: -68.570 where: short stacking energy: -22.644 Base-Backbone interact. energy: -0.464 local terms energy: -40.663778 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -2.010 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -3.860 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -224.256936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.256936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.442658 (E_RNA) where: Base-Base interactions energy: -147.449 where: short stacking energy: -58.201 Base-Backbone interact. energy: -0.402 local terms energy: -76.591555 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -12.789 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: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -233.000348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.000348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.223106 (E_RNA) where: Base-Base interactions energy: -156.901 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.432 local terms energy: -75.890002 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -210.572221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.572221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.173738 (E_RNA) where: Base-Base interactions energy: -139.256 where: short stacking energy: -57.945 Base-Backbone interact. energy: -0.395 local terms energy: -71.522391 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -196.221502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.221502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.353971 (E_RNA) where: Base-Base interactions energy: -130.759 where: short stacking energy: -48.014 Base-Backbone interact. energy: -0.357 local terms energy: -65.237621 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -203.036947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.036947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.264542 (E_RNA) where: Base-Base interactions energy: -133.115 where: short stacking energy: -56.575 Base-Backbone interact. energy: 0.104 local terms energy: -70.400820 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -180.733452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.733452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.188934 (E_RNA) where: Base-Base interactions energy: -116.046 where: short stacking energy: -44.283 Base-Backbone interact. energy: -0.253 local terms energy: -64.889734 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -10.544 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: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -201.288939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.288939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.621308 (E_RNA) where: Base-Base interactions energy: -134.503 where: short stacking energy: -53.768 Base-Backbone interact. energy: 1.114 local terms energy: -68.232184 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -112.035425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.035425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.952084 (E_RNA) where: Base-Base interactions energy: -78.197 where: short stacking energy: -28.036 Base-Backbone interact. energy: 1.690 local terms energy: -40.445233 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: 4.885 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -226.036587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.036587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.204483 (E_RNA) where: Base-Base interactions energy: -144.981 where: short stacking energy: -63.461 Base-Backbone interact. energy: 0.455 local terms energy: -81.750965 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -207.524578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.524578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.046721 (E_RNA) where: Base-Base interactions energy: -138.305 where: short stacking energy: -56.981 Base-Backbone interact. energy: -0.478 local terms energy: -69.263953 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -13.280 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -230.205648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.205648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.695989 (E_RNA) where: Base-Base interactions energy: -151.303 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.333 local terms energy: -79.059608 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -181.658945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.658945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.666467 (E_RNA) where: Base-Base interactions energy: -117.640 where: short stacking energy: -43.229 Base-Backbone interact. energy: -0.124 local terms energy: -67.618773 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -192.750272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.750272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.902787 (E_RNA) where: Base-Base interactions energy: -134.667 where: short stacking energy: -58.528 Base-Backbone interact. energy: -0.498 local terms energy: -59.738280 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -193.934551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.934551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.193599 (E_RNA) where: Base-Base interactions energy: -133.020 where: short stacking energy: -46.855 Base-Backbone interact. energy: -0.235 local terms energy: -61.155763 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -11.475 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -182.488186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.488186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.756132 (E_RNA) where: Base-Base interactions energy: -114.659 where: short stacking energy: -42.557 Base-Backbone interact. energy: -0.273 local terms energy: -70.000240 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -11.044 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -64.861592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.861592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.399973 (E_RNA) where: Base-Base interactions energy: -29.689 where: short stacking energy: -17.027 Base-Backbone interact. energy: -0.253 local terms energy: -48.458530 where: bonds (distance) C4'-P energy: -10.449 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 13.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -217.937611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.937611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.064815 (E_RNA) where: Base-Base interactions energy: -147.818 where: short stacking energy: -61.638 Base-Backbone interact. energy: -0.684 local terms energy: -69.673905 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -214.183811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.183811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.225627 (E_RNA) where: Base-Base interactions energy: -141.104 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.282 local terms energy: -72.839795 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -12.796 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -227.374681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.374681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.584358 (E_RNA) where: Base-Base interactions energy: -149.195 where: short stacking energy: -63.515 Base-Backbone interact. energy: -0.926 local terms energy: -77.464288 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -19.075 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: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -189.690810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.690810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.523261 (E_RNA) where: Base-Base interactions energy: -120.832 where: short stacking energy: -47.047 Base-Backbone interact. energy: -0.159 local terms energy: -72.707943 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -203.421400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.421400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.799039 (E_RNA) where: Base-Base interactions energy: -130.745 where: short stacking energy: -60.214 Base-Backbone interact. energy: -0.465 local terms energy: -72.615046 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -177.642779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.642779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.151550 (E_RNA) where: Base-Base interactions energy: -128.632 where: short stacking energy: -49.466 Base-Backbone interact. energy: -0.209 local terms energy: -50.885452 where: bonds (distance) C4'-P energy: -10.163 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -179.879250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.879250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.085462 (E_RNA) where: Base-Base interactions energy: -124.563 where: short stacking energy: -40.712 Base-Backbone interact. energy: -0.200 local terms energy: -55.323419 where: bonds (distance) C4'-P energy: -9.383 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -104.418281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.418281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.719460 (E_RNA) where: Base-Base interactions energy: -71.490 where: short stacking energy: -24.044 Base-Backbone interact. energy: -0.568 local terms energy: -42.661532 where: bonds (distance) C4'-P energy: -0.224 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -222.259229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.259229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.418664 (E_RNA) where: Base-Base interactions energy: -146.064 where: short stacking energy: -60.299 Base-Backbone interact. energy: -1.042 local terms energy: -75.841590 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -210.848255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.848255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.090816 (E_RNA) where: Base-Base interactions energy: -137.738 where: short stacking energy: -57.607 Base-Backbone interact. energy: -0.169 local terms energy: -73.506383 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -225.390528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.390528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.301068 (E_RNA) where: Base-Base interactions energy: -148.827 where: short stacking energy: -61.737 Base-Backbone interact. energy: -0.444 local terms energy: -77.030029 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -206.910818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.910818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.689848 (E_RNA) where: Base-Base interactions energy: -136.773 where: short stacking energy: -51.698 Base-Backbone interact. energy: -0.301 local terms energy: -70.952935 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -187.689824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.689824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.268033 (E_RNA) where: Base-Base interactions energy: -120.990 where: short stacking energy: -52.495 Base-Backbone interact. energy: 1.226 local terms energy: -70.670035 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -188.960916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.960916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.780770 (E_RNA) where: Base-Base interactions energy: -127.725 where: short stacking energy: -46.678 Base-Backbone interact. energy: 0.957 local terms energy: -63.013017 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -197.865802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.865802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.877827 (E_RNA) where: Base-Base interactions energy: -127.671 where: short stacking energy: -39.687 Base-Backbone interact. energy: -0.000 local terms energy: -71.207042 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -9.620 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -129.257356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.257356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.451578 (E_RNA) where: Base-Base interactions energy: -88.863 where: short stacking energy: -37.861 Base-Backbone interact. energy: 0.298 local terms energy: -46.886790 where: bonds (distance) C4'-P energy: -10.505 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: 2.417 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -225.885458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.885458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.930891 (E_RNA) where: Base-Base interactions energy: -149.703 where: short stacking energy: -57.185 Base-Backbone interact. energy: -0.626 local terms energy: -75.601871 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -17.282 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: 6 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -214.958559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.958559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.246678 (E_RNA) where: Base-Base interactions energy: -144.161 where: short stacking energy: -60.619 Base-Backbone interact. energy: -0.284 local terms energy: -70.802035 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -13.247 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: 4 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -211.161229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.161229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.030416 (E_RNA) where: Base-Base interactions energy: -145.902 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.579 local terms energy: -66.549902 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -7.809 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -187.352472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.352472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.839505 (E_RNA) where: Base-Base interactions energy: -120.921 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.771 local terms energy: -72.342351 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 5.487 (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: 240 Temperature: 1.157143 Total energy: -191.329147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.329147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.627205 (E_RNA) where: Base-Base interactions energy: -130.551 where: short stacking energy: -51.909 Base-Backbone interact. energy: 0.428 local terms energy: -62.504108 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -183.534851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.534851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.918694 (E_RNA) where: Base-Base interactions energy: -123.669 where: short stacking energy: -50.420 Base-Backbone interact. energy: 0.345 local terms energy: -60.594548 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -14.276 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -191.230464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.230464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.572938 (E_RNA) where: Base-Base interactions energy: -127.709 where: short stacking energy: -43.818 Base-Backbone interact. energy: -0.226 local terms energy: -63.637983 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -135.638008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.638008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.716352 (E_RNA) where: Base-Base interactions energy: -102.641 where: short stacking energy: -39.994 Base-Backbone interact. energy: -0.990 local terms energy: -34.086114 where: bonds (distance) C4'-P energy: -6.339 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -2.396 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -221.407004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.407004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.587301 (E_RNA) where: Base-Base interactions energy: -142.795 where: short stacking energy: -54.346 Base-Backbone interact. energy: -0.175 local terms energy: -78.617393 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -14.321 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -219.382584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.382584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.948385 (E_RNA) where: Base-Base interactions energy: -146.269 where: short stacking energy: -63.750 Base-Backbone interact. energy: 0.106 local terms energy: -73.784786 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -15.951 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: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -218.799802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.799802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.917104 (E_RNA) where: Base-Base interactions energy: -143.844 where: short stacking energy: -55.425 Base-Backbone interact. energy: -0.494 local terms energy: -74.578780 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -14.735 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: 5 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -195.827325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.827325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.146503 (E_RNA) where: Base-Base interactions energy: -126.999 where: short stacking energy: -44.374 Base-Backbone interact. energy: -0.053 local terms energy: -70.093852 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -182.315336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.315336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.601027 (E_RNA) where: Base-Base interactions energy: -118.112 where: short stacking energy: -47.811 Base-Backbone interact. energy: -0.238 local terms energy: -66.664792 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -9.418 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -174.294156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.294156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.441262 (E_RNA) where: Base-Base interactions energy: -116.364 where: short stacking energy: -36.974 Base-Backbone interact. energy: -0.312 local terms energy: -58.765104 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -5.963 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -176.884288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.884288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.858224 (E_RNA) where: Base-Base interactions energy: -114.260 where: short stacking energy: -36.059 Base-Backbone interact. energy: -0.666 local terms energy: -62.932914 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -168.141071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.141071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.866940 (E_RNA) where: Base-Base interactions energy: -102.044 where: short stacking energy: -37.772 Base-Backbone interact. energy: 3.444 local terms energy: -70.266944 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -234.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.426743 (E_RNA) where: Base-Base interactions energy: -152.018 where: short stacking energy: -63.538 Base-Backbone interact. energy: -0.696 local terms energy: -81.712288 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -212.785806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.785806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.091214 (E_RNA) where: Base-Base interactions energy: -135.696 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.373 local terms energy: -77.022048 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -222.135168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.135168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.353300 (E_RNA) where: Base-Base interactions energy: -149.293 where: short stacking energy: -57.165 Base-Backbone interact. energy: 0.824 local terms energy: -73.884420 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -18.651 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: 5 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -200.879121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.879121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.405415 (E_RNA) where: Base-Base interactions energy: -129.914 where: short stacking energy: -49.242 Base-Backbone interact. energy: -0.148 local terms energy: -71.342805 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -12.111 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: 8 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -187.845108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.845108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.194745 (E_RNA) where: Base-Base interactions energy: -128.835 where: short stacking energy: -48.788 Base-Backbone interact. energy: -0.101 local terms energy: -59.258578 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -12.114 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -201.079904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.079904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.444188 (E_RNA) where: Base-Base interactions energy: -129.332 where: short stacking energy: -52.261 Base-Backbone interact. energy: -0.076 local terms energy: -72.683651 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -177.743099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.743099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.879166 (E_RNA) where: Base-Base interactions energy: -120.538 where: short stacking energy: -45.259 Base-Backbone interact. energy: -0.824 local terms energy: -57.516969 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -131.310590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.310590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.145957 (E_RNA) where: Base-Base interactions energy: -92.319 where: short stacking energy: -24.178 Base-Backbone interact. energy: -0.609 local terms energy: -46.135040 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -9.798 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -4.569 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -229.148516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.148516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.589875 (E_RNA) where: Base-Base interactions energy: -154.875 where: short stacking energy: -63.435 Base-Backbone interact. energy: -0.670 local terms energy: -74.378251 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -223.909333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.909333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.441767 (E_RNA) where: Base-Base interactions energy: -149.471 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.419 local terms energy: -74.550969 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -200.814137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.814137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.526397 (E_RNA) where: Base-Base interactions energy: -127.192 where: short stacking energy: -51.529 Base-Backbone interact. energy: -0.150 local terms energy: -75.574046 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -12.281 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -190.913326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.913326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.665976 (E_RNA) where: Base-Base interactions energy: -120.843 where: short stacking energy: -45.242 Base-Backbone interact. energy: -0.398 local terms energy: -70.424873 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -193.000416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.000416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.042242 (E_RNA) where: Base-Base interactions energy: -140.090 where: short stacking energy: -53.775 Base-Backbone interact. energy: 0.770 local terms energy: -53.722681 where: bonds (distance) C4'-P energy: -1.465 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -192.356069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.356069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.721100 (E_RNA) where: Base-Base interactions energy: -129.022 where: short stacking energy: -51.225 Base-Backbone interact. energy: 0.629 local terms energy: -65.407307 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -163.133376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.133376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.401615 (E_RNA) where: Base-Base interactions energy: -110.207 where: short stacking energy: -32.427 Base-Backbone interact. energy: -0.336 local terms energy: -55.547489 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -6.648 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 2.268 (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: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -130.484848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.484848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.726866 (E_RNA) where: Base-Base interactions energy: -103.617 where: short stacking energy: -36.078 Base-Backbone interact. energy: 0.504 local terms energy: -31.111021 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -6.779 flat angles C4'-P-C4' energy: -2.198 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -223.572768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.572768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.251774 (E_RNA) where: Base-Base interactions energy: -148.169 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.042 local terms energy: -76.256859 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 0.679 (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: 4 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -228.765422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.765422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.001646 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -62.146 Base-Backbone interact. energy: -0.366 local terms energy: -78.797481 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -191.963189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.963189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.446390 (E_RNA) where: Base-Base interactions energy: -125.192 where: short stacking energy: -43.135 Base-Backbone interact. energy: 0.361 local terms energy: -67.952600 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.483 (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: 6 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -192.768695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.768695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.249734 (E_RNA) where: Base-Base interactions energy: -129.120 where: short stacking energy: -51.050 Base-Backbone interact. energy: 0.556 local terms energy: -64.686441 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -192.952281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.952281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.444816 (E_RNA) where: Base-Base interactions energy: -124.245 where: short stacking energy: -46.334 Base-Backbone interact. energy: -0.369 local terms energy: -69.213208 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -191.955408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.955408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.736833 (E_RNA) where: Base-Base interactions energy: -129.824 where: short stacking energy: -52.337 Base-Backbone interact. energy: 0.914 local terms energy: -63.826423 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -182.184707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.184707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.415514 (E_RNA) where: Base-Base interactions energy: -124.952 where: short stacking energy: -56.872 Base-Backbone interact. energy: -0.078 local terms energy: -59.385502 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -105.520481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.520481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.824535 (E_RNA) where: Base-Base interactions energy: -57.304 where: short stacking energy: -24.024 Base-Backbone interact. energy: -0.352 local terms energy: -53.168951 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -9.799 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -226.388164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.388164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.491773 (E_RNA) where: Base-Base interactions energy: -146.464 where: short stacking energy: -57.285 Base-Backbone interact. energy: -0.575 local terms energy: -79.452776 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -234.934180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.934180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.295456 (E_RNA) where: Base-Base interactions energy: -152.375 where: short stacking energy: -68.128 Base-Backbone interact. energy: -0.205 local terms energy: -82.714972 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -18.370 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -201.300095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.300095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.316666 (E_RNA) where: Base-Base interactions energy: -132.447 where: short stacking energy: -49.141 Base-Backbone interact. energy: -0.283 local terms energy: -68.688705 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -204.789784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.789784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.986078 (E_RNA) where: Base-Base interactions energy: -137.226 where: short stacking energy: -60.301 Base-Backbone interact. energy: -0.529 local terms energy: -67.231827 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -13.873 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -197.217581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.217581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.859020 (E_RNA) where: Base-Base interactions energy: -132.390 where: short stacking energy: -53.293 Base-Backbone interact. energy: -0.910 local terms energy: -64.559416 where: bonds (distance) C4'-P energy: -10.899 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -194.343756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.343756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.568903 (E_RNA) where: Base-Base interactions energy: -132.597 where: short stacking energy: -54.546 Base-Backbone interact. energy: -0.792 local terms energy: -61.180321 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -186.927178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.927178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.822145 (E_RNA) where: Base-Base interactions energy: -127.374 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.274 local terms energy: -60.605869 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -94.615075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.615075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.773957 (E_RNA) where: Base-Base interactions energy: -62.265 where: short stacking energy: -19.524 Base-Backbone interact. energy: -1.245 local terms energy: -40.277145 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 9.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -237.687942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.687942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.171635 (E_RNA) where: Base-Base interactions energy: -157.326 where: short stacking energy: -71.187 Base-Backbone interact. energy: -0.262 local terms energy: -80.583801 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -18.478 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -218.818131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.818131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.387063 (E_RNA) where: Base-Base interactions energy: -141.000 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.880 local terms energy: -77.507064 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -14.371 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -205.237450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.237450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.522187 (E_RNA) where: Base-Base interactions energy: -141.483 where: short stacking energy: -59.068 Base-Backbone interact. energy: -0.164 local terms energy: -63.874808 where: bonds (distance) C4'-P energy: -4.569 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -173.304123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.304123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.405789 (E_RNA) where: Base-Base interactions energy: -116.266 where: short stacking energy: -40.263 Base-Backbone interact. energy: -0.116 local terms energy: -57.024136 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -195.045678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.045678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.491555 (E_RNA) where: Base-Base interactions energy: -126.436 where: short stacking energy: -47.148 Base-Backbone interact. energy: -0.104 local terms energy: -68.951464 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -178.503166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.503166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.677729 (E_RNA) where: Base-Base interactions energy: -112.419 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.005 local terms energy: -66.253159 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -163.486217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.486217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.663540 (E_RNA) where: Base-Base interactions energy: -106.876 where: short stacking energy: -38.457 Base-Backbone interact. energy: -0.144 local terms energy: -60.642977 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 4.177 (S_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: 246 Temperature: 1.350000 Total energy: -103.806390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.806390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.835310 (E_RNA) where: Base-Base interactions energy: -60.516 where: short stacking energy: -23.329 Base-Backbone interact. energy: -0.442 local terms energy: -46.877092 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 4.029 (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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -237.657240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.657240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.082255 (E_RNA) where: Base-Base interactions energy: -157.578 where: short stacking energy: -68.121 Base-Backbone interact. energy: -0.342 local terms energy: -80.162446 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -17.896 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: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -222.553079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.553079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.781025 (E_RNA) where: Base-Base interactions energy: -143.011 where: short stacking energy: -62.966 Base-Backbone interact. energy: -0.678 local terms energy: -79.092217 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -217.522389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.522389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.835511 (E_RNA) where: Base-Base interactions energy: -136.723 where: short stacking energy: -57.961 Base-Backbone interact. energy: -0.910 local terms energy: -80.202881 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -198.460616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.460616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.647482 (E_RNA) where: Base-Base interactions energy: -139.451 where: short stacking energy: -55.418 Base-Backbone interact. energy: 0.447 local terms energy: -59.643576 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -8.304 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -193.532930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.532930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.404634 (E_RNA) where: Base-Base interactions energy: -132.301 where: short stacking energy: -49.866 Base-Backbone interact. energy: 0.680 local terms energy: -62.783972 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.872 (S_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: 247 Temperature: 1.221429 Total energy: -176.581755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.581755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.134986 (E_RNA) where: Base-Base interactions energy: -119.598 where: short stacking energy: -43.935 Base-Backbone interact. energy: -0.120 local terms energy: -57.417596 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -5.215 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -153.906819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.906819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.356042 (E_RNA) where: Base-Base interactions energy: -91.734 where: short stacking energy: -29.325 Base-Backbone interact. energy: -0.859 local terms energy: -62.763097 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -7.007 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -76.180023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.180023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.886568 (E_RNA) where: Base-Base interactions energy: -39.197 where: short stacking energy: -10.849 Base-Backbone interact. energy: -0.917 local terms energy: -48.772023 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: 6.938 Dist. restrs. and SS energy: 12.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -246.374453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.374453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.541215 (E_RNA) where: Base-Base interactions energy: -160.597 where: short stacking energy: -74.282 Base-Backbone interact. energy: -0.425 local terms energy: -85.518886 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -16.409 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: 1 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -226.008678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.008678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.369039 (E_RNA) where: Base-Base interactions energy: -150.229 where: short stacking energy: -60.878 Base-Backbone interact. energy: -0.292 local terms energy: -75.848697 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -209.708830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.708830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.771130 (E_RNA) where: Base-Base interactions energy: -140.233 where: short stacking energy: -53.018 Base-Backbone interact. energy: 0.771 local terms energy: -70.308400 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -10.648 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -201.663305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.663305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.116664 (E_RNA) where: Base-Base interactions energy: -134.074 where: short stacking energy: -48.412 Base-Backbone interact. energy: -0.232 local terms energy: -67.810758 where: bonds (distance) C4'-P energy: -11.120 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -8.882 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: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -185.242863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.242863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.524886 (E_RNA) where: Base-Base interactions energy: -126.208 where: short stacking energy: -45.823 Base-Backbone interact. energy: 1.336 local terms energy: -60.652686 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -5.373 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: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -186.174112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.174112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.435113 (E_RNA) where: Base-Base interactions energy: -126.532 where: short stacking energy: -47.085 Base-Backbone interact. energy: -0.713 local terms energy: -59.190111 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -8.750 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -166.773042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.773042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.623151 (E_RNA) where: Base-Base interactions energy: -117.188 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.876 local terms energy: -52.558726 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -73.299302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.299302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.892076 (E_RNA) where: Base-Base interactions energy: -60.656 where: short stacking energy: -27.371 Base-Backbone interact. energy: -0.616 local terms energy: -27.620078 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -4.892 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: 4.216 Dist. restrs. and SS energy: 15.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -239.922562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.922562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.980312 (E_RNA) where: Base-Base interactions energy: -161.438 where: short stacking energy: -70.999 Base-Backbone interact. energy: 2.982 local terms energy: -81.524206 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -224.392871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.392871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.701025 (E_RNA) where: Base-Base interactions energy: -146.189 where: short stacking energy: -62.095 Base-Backbone interact. energy: -0.274 local terms energy: -78.237727 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -17.142 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: 7 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -214.266237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.266237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.518966 (E_RNA) where: Base-Base interactions energy: -148.118 where: short stacking energy: -63.578 Base-Backbone interact. energy: 0.359 local terms energy: -67.579066 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -14.431 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -176.382273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.382273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.577799 (E_RNA) where: Base-Base interactions energy: -122.471 where: short stacking energy: -46.805 Base-Backbone interact. energy: -0.124 local terms energy: -56.982580 where: bonds (distance) C4'-P energy: -7.980 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -13.391 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -193.274674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.274674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.139227 (E_RNA) where: Base-Base interactions energy: -126.343 where: short stacking energy: -52.057 Base-Backbone interact. energy: -0.812 local terms energy: -66.983622 where: bonds (distance) C4'-P energy: -8.490 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -183.616610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.616610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.833038 (E_RNA) where: Base-Base interactions energy: -118.689 where: short stacking energy: -39.078 Base-Backbone interact. energy: -0.378 local terms energy: -65.766214 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -9.041 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: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -175.171650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.171650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.484614 (E_RNA) where: Base-Base interactions energy: -110.992 where: short stacking energy: -43.671 Base-Backbone interact. energy: -0.950 local terms energy: -63.542551 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -10.772 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -121.673447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.673447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.856329 (E_RNA) where: Base-Base interactions energy: -86.878 where: short stacking energy: -27.105 Base-Backbone interact. energy: 1.937 local terms energy: -45.914845 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -10.086 flat angles P-C4'-P energy: -2.380 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 9.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -241.002381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.002381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.160201 (E_RNA) where: Base-Base interactions energy: -166.766 where: short stacking energy: -74.759 Base-Backbone interact. energy: 0.581 local terms energy: -74.975374 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -215.909866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.909866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.653873 (E_RNA) where: Base-Base interactions energy: -145.091 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.237 local terms energy: -71.325623 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -209.315419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.315419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.462696 (E_RNA) where: Base-Base interactions energy: -140.229 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.709 local terms energy: -68.629989 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.147 (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: 5 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -178.748272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.748272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.939227 (E_RNA) where: Base-Base interactions energy: -119.370 where: short stacking energy: -50.129 Base-Backbone interact. energy: -0.112 local terms energy: -61.456664 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -205.691697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.691697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.266090 (E_RNA) where: Base-Base interactions energy: -143.784 where: short stacking energy: -62.344 Base-Backbone interact. energy: 0.712 local terms energy: -63.194594 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -184.791891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.791891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.013053 (E_RNA) where: Base-Base interactions energy: -125.895 where: short stacking energy: -45.138 Base-Backbone interact. energy: 0.546 local terms energy: -60.663783 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 1.221 (S_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: 250 Temperature: 1.285714 Total energy: -175.982494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.982494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.185156 (E_RNA) where: Base-Base interactions energy: -116.314 where: short stacking energy: -52.314 Base-Backbone interact. energy: -0.106 local terms energy: -66.765912 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 7.203 (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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -122.981429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.981429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.649199 (E_RNA) where: Base-Base interactions energy: -77.628 where: short stacking energy: -24.688 Base-Backbone interact. energy: -0.462 local terms energy: -54.559927 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 9.668 (S_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: 251 Temperature: 0.900000 Total energy: -243.301368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.301368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.557386 (E_RNA) where: Base-Base interactions energy: -160.216 where: short stacking energy: -67.100 Base-Backbone interact. energy: -0.370 local terms energy: -82.971127 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -216.059881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.059881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.404611 (E_RNA) where: Base-Base interactions energy: -140.057 where: short stacking energy: -58.009 Base-Backbone interact. energy: 0.492 local terms energy: -76.840400 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -221.306400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.306400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.501863 (E_RNA) where: Base-Base interactions energy: -146.614 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.391 local terms energy: -74.496595 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -199.413241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.413241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.448735 (E_RNA) where: Base-Base interactions energy: -132.412 where: short stacking energy: -53.653 Base-Backbone interact. energy: -0.110 local terms energy: -67.539637 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -12.047 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -178.237401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.237401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.027947 (E_RNA) where: Base-Base interactions energy: -119.159 where: short stacking energy: -50.949 Base-Backbone interact. energy: -0.694 local terms energy: -60.175112 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -191.914467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.914467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.251263 (E_RNA) where: Base-Base interactions energy: -131.589 where: short stacking energy: -46.943 Base-Backbone interact. energy: -1.725 local terms energy: -58.937487 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -8.636 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -181.925135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.925135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.165042 (E_RNA) where: Base-Base interactions energy: -124.128 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.197 local terms energy: -57.840074 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: -10.822 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: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -114.138686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.138686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.303144 (E_RNA) where: Base-Base interactions energy: -78.574 where: short stacking energy: -22.210 Base-Backbone interact. energy: -0.396 local terms energy: -44.333851 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -3.023 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -214.855894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.855894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.758173 (E_RNA) where: Base-Base interactions energy: -138.239 where: short stacking energy: -56.294 Base-Backbone interact. energy: -0.448 local terms energy: -77.070600 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -234.545711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.545711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.764544 (E_RNA) where: Base-Base interactions energy: -158.665 where: short stacking energy: -68.714 Base-Backbone interact. energy: -0.318 local terms energy: -75.781240 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -208.273074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.273074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.629634 (E_RNA) where: Base-Base interactions energy: -135.609 where: short stacking energy: -62.939 Base-Backbone interact. energy: 1.258 local terms energy: -75.278147 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -213.268101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.268101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.440128 (E_RNA) where: Base-Base interactions energy: -133.865 where: short stacking energy: -54.104 Base-Backbone interact. energy: -0.579 local terms energy: -78.995731 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -11.040 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: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -197.789897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.789897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.084392 (E_RNA) where: Base-Base interactions energy: -127.269 where: short stacking energy: -50.637 Base-Backbone interact. energy: -0.749 local terms energy: -70.067181 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -15.926 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: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -177.444968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.444968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.007253 (E_RNA) where: Base-Base interactions energy: -120.677 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.392 local terms energy: -59.938013 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -13.080 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -127.034324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.034324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.843913 (E_RNA) where: Base-Base interactions energy: -88.934 where: short stacking energy: -25.837 Base-Backbone interact. energy: -0.172 local terms energy: -48.621118 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -4.672 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 9.810 (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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -171.033482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.033482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.898193 (E_RNA) where: Base-Base interactions energy: -111.676 where: short stacking energy: -40.793 Base-Backbone interact. energy: -0.160 local terms energy: -60.062430 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -220.516269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.516269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.066427 (E_RNA) where: Base-Base interactions energy: -145.802 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.717 local terms energy: -74.546516 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -14.535 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: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -229.263142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.263142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.664897 (E_RNA) where: Base-Base interactions energy: -154.317 where: short stacking energy: -65.915 Base-Backbone interact. energy: -0.354 local terms energy: -74.993146 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -16.799 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: 8 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -206.136679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.136679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.153584 (E_RNA) where: Base-Base interactions energy: -133.570 where: short stacking energy: -51.775 Base-Backbone interact. energy: -0.195 local terms energy: -75.646422 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -209.808283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.808283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.138143 (E_RNA) where: Base-Base interactions energy: -140.197 where: short stacking energy: -54.972 Base-Backbone interact. energy: -0.504 local terms energy: -69.436992 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -11.255 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: 6 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -194.699890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.699890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.362752 (E_RNA) where: Base-Base interactions energy: -142.065 where: short stacking energy: -57.044 Base-Backbone interact. energy: -0.975 local terms energy: -52.323055 where: bonds (distance) C4'-P energy: -9.848 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: 2.919 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -177.472876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.472876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.871911 (E_RNA) where: Base-Base interactions energy: -120.057 where: short stacking energy: -44.510 Base-Backbone interact. energy: -0.246 local terms energy: -58.872808 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -152.193019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.193019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.098177 (E_RNA) where: Base-Base interactions energy: -97.177 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.314 local terms energy: -58.301045 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -12.230 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -133.256607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.256607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.741132 (E_RNA) where: Base-Base interactions energy: -80.015 where: short stacking energy: -21.724 Base-Backbone interact. energy: -0.149 local terms energy: -54.577636 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -10.634 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -237.404635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.404635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.571237 (E_RNA) where: Base-Base interactions energy: -152.656 where: short stacking energy: -61.112 Base-Backbone interact. energy: -0.392 local terms energy: -84.522901 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -213.341098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.341098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.718506 (E_RNA) where: Base-Base interactions energy: -144.891 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.206 local terms energy: -68.621800 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -220.308051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.308051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.461958 (E_RNA) where: Base-Base interactions energy: -145.772 where: short stacking energy: -58.189 Base-Backbone interact. energy: 0.892 local terms energy: -75.581691 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -16.832 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: 254 Temperature: 1.092857 Total energy: -203.199722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.199722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.495763 (E_RNA) where: Base-Base interactions energy: -137.310 where: short stacking energy: -56.905 Base-Backbone interact. energy: -0.081 local terms energy: -67.500646 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -190.224670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.224670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.177884 (E_RNA) where: Base-Base interactions energy: -134.026 where: short stacking energy: -55.750 Base-Backbone interact. energy: -0.222 local terms energy: -56.929791 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -182.338083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.338083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.574474 (E_RNA) where: Base-Base interactions energy: -116.860 where: short stacking energy: -40.705 Base-Backbone interact. energy: -1.300 local terms energy: -65.414231 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -161.704146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.704146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.834494 (E_RNA) where: Base-Base interactions energy: -104.620 where: short stacking energy: -36.620 Base-Backbone interact. energy: -1.156 local terms energy: -58.058433 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -134.341301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.341301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.669697 (E_RNA) where: Base-Base interactions energy: -80.535 where: short stacking energy: -38.925 Base-Backbone interact. energy: -0.592 local terms energy: -60.543333 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 7.328 (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: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -234.891334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.891334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.988163 (E_RNA) where: Base-Base interactions energy: -148.244 where: short stacking energy: -61.695 Base-Backbone interact. energy: -0.320 local terms energy: -87.443572 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -222.548970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.548970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.018187 (E_RNA) where: Base-Base interactions energy: -144.302 where: short stacking energy: -60.366 Base-Backbone interact. energy: -0.238 local terms energy: -78.478162 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -16.407 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -199.591766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.591766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.624849 (E_RNA) where: Base-Base interactions energy: -127.739 where: short stacking energy: -45.149 Base-Backbone interact. energy: -0.847 local terms energy: -71.038681 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -197.785687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.785687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.740370 (E_RNA) where: Base-Base interactions energy: -130.302 where: short stacking energy: -57.880 Base-Backbone interact. energy: -0.091 local terms energy: -69.347280 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -14.326 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -198.764913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.764913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.813727 (E_RNA) where: Base-Base interactions energy: -126.464 where: short stacking energy: -46.576 Base-Backbone interact. energy: 0.046 local terms energy: -72.395024 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -177.923722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.923722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.180617 (E_RNA) where: Base-Base interactions energy: -109.396 where: short stacking energy: -38.116 Base-Backbone interact. energy: -1.251 local terms energy: -68.593446 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -184.357526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.357526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.100200 (E_RNA) where: Base-Base interactions energy: -119.257 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.052 local terms energy: -65.791396 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -10.142 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: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -141.717011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.717011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.902135 (E_RNA) where: Base-Base interactions energy: -88.653 where: short stacking energy: -37.351 Base-Backbone interact. energy: 0.888 local terms energy: -62.253009 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -230.335912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.335912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.591071 (E_RNA) where: Base-Base interactions energy: -152.309 where: short stacking energy: -63.628 Base-Backbone interact. energy: -0.344 local terms energy: -77.938417 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -223.660984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.660984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.280221 (E_RNA) where: Base-Base interactions energy: -146.153 where: short stacking energy: -61.531 Base-Backbone interact. energy: -0.377 local terms energy: -77.749681 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -211.938648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.938648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.135460 (E_RNA) where: Base-Base interactions energy: -146.475 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.365 local terms energy: -66.374289 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -12.888 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -196.534521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.534521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.833815 (E_RNA) where: Base-Base interactions energy: -127.900 where: short stacking energy: -55.601 Base-Backbone interact. energy: -0.883 local terms energy: -68.365039 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -178.208748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.208748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.303672 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -52.064 Base-Backbone interact. energy: -1.644 local terms energy: -52.021361 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -9.423 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -184.270137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.270137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.448325 (E_RNA) where: Base-Base interactions energy: -126.308 where: short stacking energy: -51.652 Base-Backbone interact. energy: 0.565 local terms energy: -59.705652 where: bonds (distance) C4'-P energy: -8.808 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -193.156921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.156921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.593458 (E_RNA) where: Base-Base interactions energy: -127.909 where: short stacking energy: -47.746 Base-Backbone interact. energy: -0.702 local terms energy: -64.982251 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -116.833728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.833728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.962289 (E_RNA) where: Base-Base interactions energy: -78.868 where: short stacking energy: -34.134 Base-Backbone interact. energy: -0.504 local terms energy: -48.590033 where: bonds (distance) C4'-P energy: -8.235 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -5.715 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -228.446306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.446306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.800818 (E_RNA) where: Base-Base interactions energy: -150.722 where: short stacking energy: -63.545 Base-Backbone interact. energy: -0.395 local terms energy: -77.683585 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -14.996 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: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -218.179363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.179363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.589443 (E_RNA) where: Base-Base interactions energy: -148.962 where: short stacking energy: -64.755 Base-Backbone interact. energy: -0.265 local terms energy: -69.875772 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -16.729 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -216.237388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.237388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.347906 (E_RNA) where: Base-Base interactions energy: -148.067 where: short stacking energy: -62.665 Base-Backbone interact. energy: -0.306 local terms energy: -67.974800 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -5.457 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -187.565957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.565957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.357660 (E_RNA) where: Base-Base interactions energy: -121.057 where: short stacking energy: -53.251 Base-Backbone interact. energy: -1.056 local terms energy: -66.244158 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -191.765028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.765028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.263651 (E_RNA) where: Base-Base interactions energy: -127.872 where: short stacking energy: -41.135 Base-Backbone interact. energy: -0.290 local terms energy: -64.100883 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -179.451609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.451609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.504931 (E_RNA) where: Base-Base interactions energy: -119.340 where: short stacking energy: -46.072 Base-Backbone interact. energy: -0.742 local terms energy: -63.423435 where: bonds (distance) C4'-P energy: -11.433 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -170.240003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.240003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.581667 (E_RNA) where: Base-Base interactions energy: -121.303 where: short stacking energy: -50.430 Base-Backbone interact. energy: -0.507 local terms energy: -48.771111 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -101.799789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.799789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.277041 (E_RNA) where: Base-Base interactions energy: -63.757 where: short stacking energy: -25.568 Base-Backbone interact. energy: -0.575 local terms energy: -44.099813 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -9.996 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -223.093825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.290488 (E_RNA) where: Base-Base interactions energy: -153.631 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.299 local terms energy: -70.110919 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -224.073477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.073477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.432648 (E_RNA) where: Base-Base interactions energy: -155.019 where: short stacking energy: -69.339 Base-Backbone interact. energy: -0.256 local terms energy: -69.156944 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -16.485 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: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -198.849272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.849272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.119446 (E_RNA) where: Base-Base interactions energy: -130.388 where: short stacking energy: -53.890 Base-Backbone interact. energy: 0.062 local terms energy: -68.793627 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -192.036570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.036570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.566335 (E_RNA) where: Base-Base interactions energy: -126.130 where: short stacking energy: -45.101 Base-Backbone interact. energy: -0.382 local terms energy: -66.347444 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -185.798074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.798074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.177324 (E_RNA) where: Base-Base interactions energy: -117.384 where: short stacking energy: -41.615 Base-Backbone interact. energy: 0.355 local terms energy: -71.147895 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -190.949073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.949073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.789306 (E_RNA) where: Base-Base interactions energy: -121.525 where: short stacking energy: -50.276 Base-Backbone interact. energy: -0.839 local terms energy: -69.720938 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -14.898 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -177.657289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.657289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.973971 (E_RNA) where: Base-Base interactions energy: -116.601 where: short stacking energy: -40.831 Base-Backbone interact. energy: -0.041 local terms energy: -61.332014 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -10.019 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -10.026 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: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -103.077748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.077748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.277732 (E_RNA) where: Base-Base interactions energy: -72.081 where: short stacking energy: -21.876 Base-Backbone interact. energy: 4.272 local terms energy: -42.469464 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -217.244038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.244038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.395533 (E_RNA) where: Base-Base interactions energy: -135.917 where: short stacking energy: -52.800 Base-Backbone interact. energy: 1.309 local terms energy: -82.787268 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -228.195526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.195526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.658020 (E_RNA) where: Base-Base interactions energy: -152.663 where: short stacking energy: -66.499 Base-Backbone interact. energy: -0.165 local terms energy: -75.830623 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -15.298 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -201.239933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.239933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.302938 (E_RNA) where: Base-Base interactions energy: -128.952 where: short stacking energy: -47.329 Base-Backbone interact. energy: -0.599 local terms energy: -71.752040 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -203.845359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.845359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.934667 (E_RNA) where: Base-Base interactions energy: -131.095 where: short stacking energy: -55.371 Base-Backbone interact. energy: -0.431 local terms energy: -75.408518 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -201.420883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.420883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.611575 (E_RNA) where: Base-Base interactions energy: -135.287 where: short stacking energy: -52.380 Base-Backbone interact. energy: -0.280 local terms energy: -66.044486 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -13.834 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -193.094681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.094681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.243858 (E_RNA) where: Base-Base interactions energy: -135.977 where: short stacking energy: -56.324 Base-Backbone interact. energy: -0.382 local terms energy: -58.245416 where: bonds (distance) C4'-P energy: -8.265 bonds (distance) P-C4' energy: -12.938 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -193.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.327997 (E_RNA) where: Base-Base interactions energy: -136.657 where: short stacking energy: -56.161 Base-Backbone interact. energy: -0.279 local terms energy: -57.392459 where: bonds (distance) C4'-P energy: -10.659 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -12.181 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -118.896531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.896531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.716742 (E_RNA) where: Base-Base interactions energy: -74.990 where: short stacking energy: -22.857 Base-Backbone interact. energy: 0.061 local terms energy: -52.285351 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -1.453 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -230.553517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.553517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.697167 (E_RNA) where: Base-Base interactions energy: -148.220 where: short stacking energy: -57.527 Base-Backbone interact. energy: -0.280 local terms energy: -82.197723 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -231.281403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.281403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.527618 (E_RNA) where: Base-Base interactions energy: -150.197 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.416 local terms energy: -80.914527 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -219.095696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.095696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.577216 (E_RNA) where: Base-Base interactions energy: -139.804 where: short stacking energy: -52.869 Base-Backbone interact. energy: -0.413 local terms energy: -79.360100 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -15.321 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -214.004829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.004829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.084544 (E_RNA) where: Base-Base interactions energy: -143.003 where: short stacking energy: -63.729 Base-Backbone interact. energy: 0.343 local terms energy: -71.424722 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -7.404 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -202.516895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.516895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.583469 (E_RNA) where: Base-Base interactions energy: -136.588 where: short stacking energy: -50.097 Base-Backbone interact. energy: -0.791 local terms energy: -65.728401 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -8.799 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -208.904777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.904777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.960864 (E_RNA) where: Base-Base interactions energy: -144.768 where: short stacking energy: -56.697 Base-Backbone interact. energy: -0.222 local terms energy: -63.971291 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -12.861 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -176.465273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.465273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.861587 (E_RNA) where: Base-Base interactions energy: -118.933 where: short stacking energy: -50.245 Base-Backbone interact. energy: -0.187 local terms energy: -58.741284 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -8.991 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -111.910323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.910323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.433282 (E_RNA) where: Base-Base interactions energy: -74.396 where: short stacking energy: -22.600 Base-Backbone interact. energy: 1.268 local terms energy: -46.277537 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -3.138 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 6.523 (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: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -228.756893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.756893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.756893 (E_RNA) where: Base-Base interactions energy: -150.366 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.340 local terms energy: -78.051308 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -220.194974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.194974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.393790 (E_RNA) where: Base-Base interactions energy: -143.994 where: short stacking energy: -57.654 Base-Backbone interact. energy: -0.389 local terms energy: -76.978975 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -213.922989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.922989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.330644 (E_RNA) where: Base-Base interactions energy: -145.292 where: short stacking energy: -65.339 Base-Backbone interact. energy: -0.340 local terms energy: -69.506183 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -194.889412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.889412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.954420 (E_RNA) where: Base-Base interactions energy: -135.132 where: short stacking energy: -55.692 Base-Backbone interact. energy: -0.565 local terms energy: -59.257420 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.940 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -186.917910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.917910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.231243 (E_RNA) where: Base-Base interactions energy: -122.805 where: short stacking energy: -45.440 Base-Backbone interact. energy: -0.932 local terms energy: -66.287245 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -188.306662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.306662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.774204 (E_RNA) where: Base-Base interactions energy: -122.609 where: short stacking energy: -47.471 Base-Backbone interact. energy: -0.417 local terms energy: -65.747795 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -7.704 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: 5 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -171.566003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.566003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.965965 (E_RNA) where: Base-Base interactions energy: -116.184 where: short stacking energy: -49.761 Base-Backbone interact. energy: -0.042 local terms energy: -57.740685 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -7.973 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -119.469431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.469431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.231869 (E_RNA) where: Base-Base interactions energy: -72.090 where: short stacking energy: -17.816 Base-Backbone interact. energy: 0.758 local terms energy: -51.364512 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -231.456816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.456816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.681669 (E_RNA) where: Base-Base interactions energy: -149.612 where: short stacking energy: -65.843 Base-Backbone interact. energy: -0.312 local terms energy: -81.757086 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -19.302 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: 262 Temperature: 0.964286 Total energy: -214.172131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.172131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.180372 (E_RNA) where: Base-Base interactions energy: -143.086 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.218 local terms energy: -73.819443 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.943 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -231.223043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.223043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.624909 (E_RNA) where: Base-Base interactions energy: -147.849 where: short stacking energy: -62.238 Base-Backbone interact. energy: -0.142 local terms energy: -83.633465 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -21.776 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: 262 Temperature: 1.092857 Total energy: -198.262356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.262356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.217109 (E_RNA) where: Base-Base interactions energy: -122.581 where: short stacking energy: -45.039 Base-Backbone interact. energy: -0.545 local terms energy: -77.091495 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -17.052 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -181.058614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.058614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.277305 (E_RNA) where: Base-Base interactions energy: -113.145 where: short stacking energy: -38.090 Base-Backbone interact. energy: -0.964 local terms energy: -70.551879 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -191.504062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.504062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.632592 (E_RNA) where: Base-Base interactions energy: -132.383 where: short stacking energy: -54.064 Base-Backbone interact. energy: -1.068 local terms energy: -58.181513 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -10.566 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -185.408531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.408531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.603948 (E_RNA) where: Base-Base interactions energy: -117.030 where: short stacking energy: -39.649 Base-Backbone interact. energy: -0.270 local terms energy: -68.303025 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -9.370 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -125.041087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.041087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.314044 (E_RNA) where: Base-Base interactions energy: -79.085 where: short stacking energy: -28.799 Base-Backbone interact. energy: -0.350 local terms energy: -57.426762 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -227.213717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.213717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.711372 (E_RNA) where: Base-Base interactions energy: -140.460 where: short stacking energy: -59.147 Base-Backbone interact. energy: -0.530 local terms energy: -86.720664 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -239.862148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.862148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.210514 (E_RNA) where: Base-Base interactions energy: -152.625 where: short stacking energy: -72.512 Base-Backbone interact. energy: 0.060 local terms energy: -89.645576 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 2.348 (S_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: 263 Temperature: 1.028571 Total energy: -218.075890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.075890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.139869 (E_RNA) where: Base-Base interactions energy: -149.477 where: short stacking energy: -58.075 Base-Backbone interact. energy: 0.071 local terms energy: -69.476354 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.064 (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: 7 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -201.439466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.439466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.916261 (E_RNA) where: Base-Base interactions energy: -142.711 where: short stacking energy: -62.555 Base-Backbone interact. energy: -2.954 local terms energy: -57.150340 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -181.884685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.884685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.399350 (E_RNA) where: Base-Base interactions energy: -110.403 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.291 local terms energy: -75.705233 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -197.815163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.815163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.520567 (E_RNA) where: Base-Base interactions energy: -134.583 where: short stacking energy: -53.807 Base-Backbone interact. energy: -0.169 local terms energy: -64.097939 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -171.876423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.876423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.356302 (E_RNA) where: Base-Base interactions energy: -110.978 where: short stacking energy: -47.564 Base-Backbone interact. energy: -0.621 local terms energy: -61.757092 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -100.031941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.031941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.893854 (E_RNA) where: Base-Base interactions energy: -56.589 where: short stacking energy: -21.551 Base-Backbone interact. energy: -0.228 local terms energy: -51.076976 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -226.513633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.513633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.587889 (E_RNA) where: Base-Base interactions energy: -148.894 where: short stacking energy: -68.547 Base-Backbone interact. energy: -0.225 local terms energy: -77.469159 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -222.168264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.168264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.270139 (E_RNA) where: Base-Base interactions energy: -145.905 where: short stacking energy: -59.575 Base-Backbone interact. energy: -0.344 local terms energy: -76.225154 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.102 (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: 1 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -219.488555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.488555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.208225 (E_RNA) where: Base-Base interactions energy: -145.813 where: short stacking energy: -61.946 Base-Backbone interact. energy: -0.209 local terms energy: -74.186639 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -13.500 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -200.280685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.280685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.459046 (E_RNA) where: Base-Base interactions energy: -146.780 where: short stacking energy: -54.160 Base-Backbone interact. energy: -1.114 local terms energy: -53.513283 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -9.888 flat angles C4'-P-C4' energy: -10.334 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -199.126608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.126608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.013989 (E_RNA) where: Base-Base interactions energy: -131.876 where: short stacking energy: -56.686 Base-Backbone interact. energy: -0.259 local terms energy: -67.879251 where: bonds (distance) C4'-P energy: -13.042 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -165.404559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.404559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.002497 (E_RNA) where: Base-Base interactions energy: -117.971 where: short stacking energy: -56.349 Base-Backbone interact. energy: 0.477 local terms energy: -53.508267 where: bonds (distance) C4'-P energy: -8.451 bonds (distance) P-C4' energy: -3.317 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 5.598 (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: 2 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -183.865497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.865497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.067984 (E_RNA) where: Base-Base interactions energy: -117.754 where: short stacking energy: -45.359 Base-Backbone interact. energy: -1.492 local terms energy: -64.822028 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -12.848 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -114.850433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.850433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.124780 (E_RNA) where: Base-Base interactions energy: -72.380 where: short stacking energy: -24.498 Base-Backbone interact. energy: -0.987 local terms energy: -55.805744 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -9.023 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -1.031 Dist. restrs. and SS energy: 14.274 (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: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -237.241320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.241320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.504648 (E_RNA) where: Base-Base interactions energy: -157.103 where: short stacking energy: -66.177 Base-Backbone interact. energy: -0.327 local terms energy: -80.074609 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -17.355 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: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -230.963479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.963479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.162168 (E_RNA) where: Base-Base interactions energy: -149.949 where: short stacking energy: -62.110 Base-Backbone interact. energy: 0.625 local terms energy: -81.838082 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -16.501 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: 8 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -224.553867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.553867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.776071 (E_RNA) where: Base-Base interactions energy: -154.976 where: short stacking energy: -67.148 Base-Backbone interact. energy: 0.551 local terms energy: -71.153507 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -202.119704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.119704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.363595 (E_RNA) where: Base-Base interactions energy: -133.092 where: short stacking energy: -52.210 Base-Backbone interact. energy: -1.614 local terms energy: -68.232627 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -188.405615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.405615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.631989 (E_RNA) where: Base-Base interactions energy: -130.606 where: short stacking energy: -47.476 Base-Backbone interact. energy: -0.351 local terms energy: -57.674972 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -8.121 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: 265 Temperature: 1.221429 Total energy: -196.583605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.583605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.950038 (E_RNA) where: Base-Base interactions energy: -131.889 where: short stacking energy: -53.686 Base-Backbone interact. energy: -0.205 local terms energy: -64.856353 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -11.087 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -173.802470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.802470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.562373 (E_RNA) where: Base-Base interactions energy: -112.342 where: short stacking energy: -47.821 Base-Backbone interact. energy: -0.576 local terms energy: -63.644844 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -113.831101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.831101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.218156 (E_RNA) where: Base-Base interactions energy: -74.470 where: short stacking energy: -27.904 Base-Backbone interact. energy: -0.631 local terms energy: -48.643035 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 9.387 (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: 266 Temperature: 0.900000 Total energy: -229.871071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.871071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.412978 (E_RNA) where: Base-Base interactions energy: -149.346 where: short stacking energy: -62.657 Base-Backbone interact. energy: 0.029 local terms energy: -81.096101 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -17.371 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: 4 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -231.007740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.007740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.148426 (E_RNA) where: Base-Base interactions energy: -157.896 where: short stacking energy: -71.585 Base-Backbone interact. energy: 1.875 local terms energy: -75.128285 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -208.252950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.252950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.268872 (E_RNA) where: Base-Base interactions energy: -141.609 where: short stacking energy: -58.776 Base-Backbone interact. energy: -2.033 local terms energy: -64.627595 where: bonds (distance) C4'-P energy: -6.725 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -197.653249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.653249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.965216 (E_RNA) where: Base-Base interactions energy: -123.551 where: short stacking energy: -44.698 Base-Backbone interact. energy: 0.143 local terms energy: -74.818665 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -178.349993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.349993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.588405 (E_RNA) where: Base-Base interactions energy: -120.895 where: short stacking energy: -45.528 Base-Backbone interact. energy: -0.491 local terms energy: -58.203032 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -7.473 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -185.931407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.931407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.669581 (E_RNA) where: Base-Base interactions energy: -128.229 where: short stacking energy: -50.118 Base-Backbone interact. energy: 0.902 local terms energy: -59.342254 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -11.701 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: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -121.267811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.267811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.130717 (E_RNA) where: Base-Base interactions energy: -95.827 where: short stacking energy: -38.595 Base-Backbone interact. energy: -0.532 local terms energy: -32.816503 where: bonds (distance) C4'-P energy: -9.481 bonds (distance) P-C4' energy: -8.298 flat angles C4'-P-C4' energy: -10.070 flat angles P-C4'-P energy: -3.455 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -166.767840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.767840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.752252 (E_RNA) where: Base-Base interactions energy: -117.648 where: short stacking energy: -46.511 Base-Backbone interact. energy: -0.594 local terms energy: -50.509320 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -225.969424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.115157 (E_RNA) where: Base-Base interactions energy: -147.196 where: short stacking energy: -59.871 Base-Backbone interact. energy: -0.397 local terms energy: -78.521821 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -213.375695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.375695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.526928 (E_RNA) where: Base-Base interactions energy: -141.377 where: short stacking energy: -52.920 Base-Backbone interact. energy: -1.161 local terms energy: -71.054133 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.151 (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: 4 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -224.874241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.924936 (E_RNA) where: Base-Base interactions energy: -146.991 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.392 local terms energy: -77.541144 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -16.362 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: 2 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -172.609955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.609955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.509082 (E_RNA) where: Base-Base interactions energy: -116.724 where: short stacking energy: -41.064 Base-Backbone interact. energy: -1.479 local terms energy: -56.306259 where: bonds (distance) C4'-P energy: -7.442 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: 1.899 (S_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: 267 Temperature: 1.157143 Total energy: -192.349012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.349012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.650904 (E_RNA) where: Base-Base interactions energy: -129.268 where: short stacking energy: -44.279 Base-Backbone interact. energy: -0.364 local terms energy: -65.347085 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -189.572673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.572673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.199739 (E_RNA) where: Base-Base interactions energy: -129.524 where: short stacking energy: -52.769 Base-Backbone interact. energy: 1.223 local terms energy: -61.899271 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -2.514 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -149.882498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.882498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.913004 (E_RNA) where: Base-Base interactions energy: -100.811 where: short stacking energy: -40.405 Base-Backbone interact. energy: -0.196 local terms energy: -51.804523 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -124.065552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.065552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.380902 (E_RNA) where: Base-Base interactions energy: -65.922 where: short stacking energy: -21.044 Base-Backbone interact. energy: -0.471 local terms energy: -60.987612 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -219.758290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.758290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.842645 (E_RNA) where: Base-Base interactions energy: -146.587 where: short stacking energy: -61.322 Base-Backbone interact. energy: -1.463 local terms energy: -71.792815 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -219.183073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.183073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.553801 (E_RNA) where: Base-Base interactions energy: -140.505 where: short stacking energy: -60.897 Base-Backbone interact. energy: -0.208 local terms energy: -78.840614 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -14.733 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: 4 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -224.679095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.679095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.014043 (E_RNA) where: Base-Base interactions energy: -147.714 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.438 local terms energy: -76.862674 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -16.386 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: 2 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -200.562815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.562815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.955115 (E_RNA) where: Base-Base interactions energy: -135.731 where: short stacking energy: -57.987 Base-Backbone interact. energy: -0.235 local terms energy: -66.586005 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -197.934679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.934679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.959697 (E_RNA) where: Base-Base interactions energy: -131.810 where: short stacking energy: -46.852 Base-Backbone interact. energy: -0.837 local terms energy: -65.312635 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -10.189 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -12.365 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: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -180.310867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.310867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.007483 (E_RNA) where: Base-Base interactions energy: -129.121 where: short stacking energy: -59.282 Base-Backbone interact. energy: -0.161 local terms energy: -54.842221 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -140.862973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.862973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.960072 (E_RNA) where: Base-Base interactions energy: -83.615 where: short stacking energy: -28.632 Base-Backbone interact. energy: -0.472 local terms energy: -59.943036 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -7.162 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -145.186354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.186354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.353361 (E_RNA) where: Base-Base interactions energy: -102.984 where: short stacking energy: -41.376 Base-Backbone interact. energy: -0.268 local terms energy: -49.027740 where: bonds (distance) C4'-P energy: -7.175 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -4.607 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -224.341194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.341194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522879 (E_RNA) where: Base-Base interactions energy: -148.925 where: short stacking energy: -62.338 Base-Backbone interact. energy: -0.881 local terms energy: -74.716280 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -236.796774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.796774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.282530 (E_RNA) where: Base-Base interactions energy: -157.787 where: short stacking energy: -67.513 Base-Backbone interact. energy: -0.983 local terms energy: -78.511948 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -13.961 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -220.562725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.562725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.635918 (E_RNA) where: Base-Base interactions energy: -140.654 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.217 local terms energy: -79.765393 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -14.560 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: 2 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -186.801626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.801626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.769383 (E_RNA) where: Base-Base interactions energy: -120.768 where: short stacking energy: -46.010 Base-Backbone interact. energy: -0.349 local terms energy: -66.845666 where: bonds (distance) C4'-P energy: -8.763 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -186.137480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.137480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.156072 (E_RNA) where: Base-Base interactions energy: -130.648 where: short stacking energy: -47.895 Base-Backbone interact. energy: -0.567 local terms energy: -55.941385 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -180.480476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.480476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.645568 (E_RNA) where: Base-Base interactions energy: -110.869 where: short stacking energy: -41.293 Base-Backbone interact. energy: -0.209 local terms energy: -72.475125 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -155.875024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.875024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.343091 (E_RNA) where: Base-Base interactions energy: -105.645 where: short stacking energy: -33.236 Base-Backbone interact. energy: -0.227 local terms energy: -53.471257 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 3.468 (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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -150.220171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.220171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.885463 (E_RNA) where: Base-Base interactions energy: -99.360 where: short stacking energy: -35.990 Base-Backbone interact. energy: -0.158 local terms energy: -57.367940 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 6.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -227.463571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.463571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.565864 (E_RNA) where: Base-Base interactions energy: -148.331 where: short stacking energy: -62.917 Base-Backbone interact. energy: -0.149 local terms energy: -79.085826 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -219.992986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.992986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.193989 (E_RNA) where: Base-Base interactions energy: -150.036 where: short stacking energy: -59.084 Base-Backbone interact. energy: -0.046 local terms energy: -70.112058 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -12.864 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: 2 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -201.984305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.984305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.697435 (E_RNA) where: Base-Base interactions energy: -128.955 where: short stacking energy: -55.955 Base-Backbone interact. energy: -0.465 local terms energy: -73.277452 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -215.284693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.284693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.476750 (E_RNA) where: Base-Base interactions energy: -143.949 where: short stacking energy: -58.925 Base-Backbone interact. energy: -0.401 local terms energy: -72.238932 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -189.551142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.551142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.795145 (E_RNA) where: Base-Base interactions energy: -125.193 where: short stacking energy: -49.139 Base-Backbone interact. energy: -0.728 local terms energy: -64.874778 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -12.391 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -175.947027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.947027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.092801 (E_RNA) where: Base-Base interactions energy: -122.403 where: short stacking energy: -53.380 Base-Backbone interact. energy: -0.130 local terms energy: -54.636451 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -133.047319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.047319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.432339 (E_RNA) where: Base-Base interactions energy: -91.891 where: short stacking energy: -37.276 Base-Backbone interact. energy: -0.115 local terms energy: -47.647954 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -2.526 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -117.608644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.608644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.859505 (E_RNA) where: Base-Base interactions energy: -83.082 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.254 local terms energy: -39.524201 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -6.459 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -237.022104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.022104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.274924 (E_RNA) where: Base-Base interactions energy: -150.898 where: short stacking energy: -71.184 Base-Backbone interact. energy: -0.233 local terms energy: -86.143822 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -19.356 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: 7 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -214.622364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.622364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.700506 (E_RNA) where: Base-Base interactions energy: -145.882 where: short stacking energy: -59.460 Base-Backbone interact. energy: -1.024 local terms energy: -67.981303 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -199.407696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.407696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.850728 (E_RNA) where: Base-Base interactions energy: -138.840 where: short stacking energy: -54.127 Base-Backbone interact. energy: -0.697 local terms energy: -60.313680 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -12.267 flat angles C4'-P-C4' energy: -8.768 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -12.837 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: 1 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -208.086270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.086270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.694072 (E_RNA) where: Base-Base interactions energy: -139.386 where: short stacking energy: -57.386 Base-Backbone interact. energy: -0.395 local terms energy: -68.913492 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -15.905 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -181.008345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.008345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.619103 (E_RNA) where: Base-Base interactions energy: -124.617 where: short stacking energy: -48.214 Base-Backbone interact. energy: -0.726 local terms energy: -56.276369 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -6.344 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -14.473 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -175.195076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.195076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.141421 (E_RNA) where: Base-Base interactions energy: -117.889 where: short stacking energy: -43.794 Base-Backbone interact. energy: -0.187 local terms energy: -58.890699 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -125.239966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.239966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.338042 (E_RNA) where: Base-Base interactions energy: -76.524 where: short stacking energy: -28.979 Base-Backbone interact. energy: -0.042 local terms energy: -53.771561 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -122.517856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.517856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.192199 (E_RNA) where: Base-Base interactions energy: -87.827 where: short stacking energy: -29.534 Base-Backbone interact. energy: 4.384 local terms energy: -43.748602 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -10.163 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 4.674 (S_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: 272 Temperature: 0.900000 Total energy: -236.783073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.783073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.472215 (E_RNA) where: Base-Base interactions energy: -150.092 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.256 local terms energy: -87.569711 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.689 (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: 7 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -209.793093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.793093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.018193 (E_RNA) where: Base-Base interactions energy: -140.439 where: short stacking energy: -56.843 Base-Backbone interact. energy: -0.519 local terms energy: -69.583521 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -214.348391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.348391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.455283 (E_RNA) where: Base-Base interactions energy: -137.340 where: short stacking energy: -56.334 Base-Backbone interact. energy: -0.089 local terms energy: -78.172119 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 1.107 (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: 2 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -215.494817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.494817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.351058 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -60.837 Base-Backbone interact. energy: -0.298 local terms energy: -77.662678 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -16.545 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -193.270024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.270024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.210559 (E_RNA) where: Base-Base interactions energy: -124.394 where: short stacking energy: -52.214 Base-Backbone interact. energy: -0.214 local terms energy: -70.176515 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -9.816 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -11.784 Dist. restrs. and SS energy: 0.941 (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: 5 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -162.550555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.550555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.732041 (E_RNA) where: Base-Base interactions energy: -113.848 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.534 local terms energy: -49.378674 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -132.157344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.157344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.372260 (E_RNA) where: Base-Base interactions energy: -78.734 where: short stacking energy: -22.295 Base-Backbone interact. energy: 0.054 local terms energy: -60.691837 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -120.126829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.126829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.045195 (E_RNA) where: Base-Base interactions energy: -80.165 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.231 local terms energy: -48.147545 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.499 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -240.424088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.424088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.485236 (E_RNA) where: Base-Base interactions energy: -163.819 where: short stacking energy: -73.260 Base-Backbone interact. energy: 1.054 local terms energy: -77.720049 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -227.920441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.920441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.017388 (E_RNA) where: Base-Base interactions energy: -149.291 where: short stacking energy: -55.334 Base-Backbone interact. energy: -0.271 local terms energy: -79.461288 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -18.705 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -209.817302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.817302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.123133 (E_RNA) where: Base-Base interactions energy: -141.007 where: short stacking energy: -57.203 Base-Backbone interact. energy: -0.943 local terms energy: -68.173376 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -208.014848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.014848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.232526 (E_RNA) where: Base-Base interactions energy: -139.022 where: short stacking energy: -59.178 Base-Backbone interact. energy: -0.247 local terms energy: -72.564188 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -203.709253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.709253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.391491 (E_RNA) where: Base-Base interactions energy: -133.683 where: short stacking energy: -51.192 Base-Backbone interact. energy: 0.096 local terms energy: -71.684518 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -167.839353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.839353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.180920 (E_RNA) where: Base-Base interactions energy: -113.615 where: short stacking energy: -45.290 Base-Backbone interact. energy: -0.592 local terms energy: -56.973965 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -9.741 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -125.181330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.181330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.981884 (E_RNA) where: Base-Base interactions energy: -75.658 where: short stacking energy: -35.237 Base-Backbone interact. energy: -0.887 local terms energy: -56.436243 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 7.801 (S_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: 273 Temperature: 1.350000 Total energy: -135.053597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.053597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.503994 (E_RNA) where: Base-Base interactions energy: -94.252 where: short stacking energy: -35.558 Base-Backbone interact. energy: -0.303 local terms energy: -49.635869 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -8.412 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -236.052538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.052538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.166744 (E_RNA) where: Base-Base interactions energy: -150.918 where: short stacking energy: -69.857 Base-Backbone interact. energy: -0.429 local terms energy: -84.819916 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -17.898 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: 4 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -235.159076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.159076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.438568 (E_RNA) where: Base-Base interactions energy: -158.233 where: short stacking energy: -67.199 Base-Backbone interact. energy: -0.342 local terms energy: -76.863617 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -19.673 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: 8 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -203.838477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.838477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.994970 (E_RNA) where: Base-Base interactions energy: -139.296 where: short stacking energy: -56.213 Base-Backbone interact. energy: -0.110 local terms energy: -66.055905 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -9.953 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -201.337072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.337072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.556628 (E_RNA) where: Base-Base interactions energy: -137.303 where: short stacking energy: -58.186 Base-Backbone interact. energy: -1.300 local terms energy: -63.854477 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -9.255 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -199.860317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.860317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.043276 (E_RNA) where: Base-Base interactions energy: -132.874 where: short stacking energy: -49.391 Base-Backbone interact. energy: -0.290 local terms energy: -67.680193 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -215.007066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.007066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.258835 (E_RNA) where: Base-Base interactions energy: -142.965 where: short stacking energy: -64.255 Base-Backbone interact. energy: -0.263 local terms energy: -72.294999 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -134.049638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.049638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.949103 (E_RNA) where: Base-Base interactions energy: -88.515 where: short stacking energy: -31.844 Base-Backbone interact. energy: 1.328 local terms energy: -54.291697 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -107.158440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.158440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.013630 (E_RNA) where: Base-Base interactions energy: -64.477 where: short stacking energy: -26.462 Base-Backbone interact. energy: -0.931 local terms energy: -50.605671 where: bonds (distance) C4'-P energy: -9.670 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 8.855 (S_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: 275 Temperature: 0.900000 Total energy: -238.192875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.192875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.899877 (E_RNA) where: Base-Base interactions energy: -153.648 where: short stacking energy: -66.030 Base-Backbone interact. energy: -0.487 local terms energy: -84.792129 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -230.316632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.316632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.468531 (E_RNA) where: Base-Base interactions energy: -149.183 where: short stacking energy: -65.476 Base-Backbone interact. energy: -0.548 local terms energy: -81.247507 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -202.668211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.668211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.988508 (E_RNA) where: Base-Base interactions energy: -136.380 where: short stacking energy: -54.405 Base-Backbone interact. energy: -0.218 local terms energy: -67.713703 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -11.669 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -201.740073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.740073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.197491 (E_RNA) where: Base-Base interactions energy: -131.712 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.800 local terms energy: -70.685733 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -195.972120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.972120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.045096 (E_RNA) where: Base-Base interactions energy: -130.363 where: short stacking energy: -51.242 Base-Backbone interact. energy: 0.332 local terms energy: -66.013908 where: bonds (distance) C4'-P energy: -4.745 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -188.579070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.579070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.375866 (E_RNA) where: Base-Base interactions energy: -131.710 where: short stacking energy: -46.895 Base-Backbone interact. energy: -0.110 local terms energy: -59.141996 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -13.405 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -144.775121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.775121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.315106 (E_RNA) where: Base-Base interactions energy: -94.095 where: short stacking energy: -36.657 Base-Backbone interact. energy: -0.081 local terms energy: -58.357335 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -5.607 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -97.260715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.260715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.757232 (E_RNA) where: Base-Base interactions energy: -54.385 where: short stacking energy: -16.084 Base-Backbone interact. energy: 0.315 local terms energy: -51.687361 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -3.711 tors. eta vs tors. theta energy: -3.583 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: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -237.829907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.829907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.168794 (E_RNA) where: Base-Base interactions energy: -154.372 where: short stacking energy: -71.823 Base-Backbone interact. energy: -0.541 local terms energy: -83.255807 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -18.825 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: 1 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -227.499344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.499344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.141454 (E_RNA) where: Base-Base interactions energy: -147.745 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.549 local terms energy: -80.126657 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -208.170958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.170958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.549470 (E_RNA) where: Base-Base interactions energy: -130.428 where: short stacking energy: -52.902 Base-Backbone interact. energy: -0.837 local terms energy: -77.549458 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -203.023115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.023115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.138548 (E_RNA) where: Base-Base interactions energy: -130.151 where: short stacking energy: -52.434 Base-Backbone interact. energy: -0.313 local terms energy: -73.503898 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -16.707 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -203.847830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.847830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.576070 (E_RNA) where: Base-Base interactions energy: -138.929 where: short stacking energy: -63.787 Base-Backbone interact. energy: -0.343 local terms energy: -65.766053 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -185.581975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.581975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.731718 (E_RNA) where: Base-Base interactions energy: -117.526 where: short stacking energy: -48.059 Base-Backbone interact. energy: -0.357 local terms energy: -70.390666 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -15.348 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -147.813292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.813292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.284846 (E_RNA) where: Base-Base interactions energy: -97.465 where: short stacking energy: -36.123 Base-Backbone interact. energy: -0.225 local terms energy: -51.660480 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 1.472 (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: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -100.445312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.445312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.810944 (E_RNA) where: Base-Base interactions energy: -58.051 where: short stacking energy: -22.886 Base-Backbone interact. energy: -0.486 local terms energy: -53.497963 where: bonds (distance) C4'-P energy: -5.864 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 11.366 (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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -232.945834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.945834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.266771 (E_RNA) where: Base-Base interactions energy: -154.669 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.569 local terms energy: -78.067107 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.321 (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: 1 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -228.718154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.718154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.936521 (E_RNA) where: Base-Base interactions energy: -153.601 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.451 local terms energy: -75.550011 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -205.082734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.082734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.026859 (E_RNA) where: Base-Base interactions energy: -134.338 where: short stacking energy: -54.240 Base-Backbone interact. energy: -0.700 local terms energy: -70.988933 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -12.709 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -212.323802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.323802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.459259 (E_RNA) where: Base-Base interactions energy: -140.706 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.229 local terms energy: -71.710694 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -191.963803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.963803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.015239 (E_RNA) where: Base-Base interactions energy: -126.719 where: short stacking energy: -51.210 Base-Backbone interact. energy: -0.379 local terms energy: -65.917375 where: bonds (distance) C4'-P energy: -6.207 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 1.051 (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: 3 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -171.174334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.174334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.296570 (E_RNA) where: Base-Base interactions energy: -106.947 where: short stacking energy: -31.816 Base-Backbone interact. energy: -0.094 local terms energy: -67.347712 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -176.507663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.507663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.364614 (E_RNA) where: Base-Base interactions energy: -124.254 where: short stacking energy: -46.565 Base-Backbone interact. energy: -0.420 local terms energy: -55.516246 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -126.641078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.641078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.317623 (E_RNA) where: Base-Base interactions energy: -78.895 where: short stacking energy: -25.028 Base-Backbone interact. energy: -0.278 local terms energy: -51.681601 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 3.677 (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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -235.013035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.013035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.094677 (E_RNA) where: Base-Base interactions energy: -154.397 where: short stacking energy: -66.954 Base-Backbone interact. energy: -0.145 local terms energy: -80.553213 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -19.146 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: 1 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -215.180335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.180335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.372273 (E_RNA) where: Base-Base interactions energy: -139.681 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.341 local terms energy: -76.084485 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -213.360878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.360878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.464290 (E_RNA) where: Base-Base interactions energy: -142.496 where: short stacking energy: -52.876 Base-Backbone interact. energy: -0.496 local terms energy: -71.073734 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -198.453820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.453820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.931344 (E_RNA) where: Base-Base interactions energy: -131.083 where: short stacking energy: -46.301 Base-Backbone interact. energy: 0.976 local terms energy: -68.824351 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -11.494 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: 3 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -169.107237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.107237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.120782 (E_RNA) where: Base-Base interactions energy: -120.248 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.121 local terms energy: -49.922610 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -8.325 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -196.416490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.416490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.304476 (E_RNA) where: Base-Base interactions energy: -131.866 where: short stacking energy: -55.863 Base-Backbone interact. energy: 0.325 local terms energy: -65.763270 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -188.970506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.970506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.284857 (E_RNA) where: Base-Base interactions energy: -120.080 where: short stacking energy: -45.602 Base-Backbone interact. energy: -0.477 local terms energy: -69.274498 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -10.600 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -113.027930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.402446 (E_RNA) where: Base-Base interactions energy: -62.001 where: short stacking energy: -28.286 Base-Backbone interact. energy: 0.075 local terms energy: -60.476465 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -225.959260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.959260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.040013 (E_RNA) where: Base-Base interactions energy: -147.192 where: short stacking energy: -59.956 Base-Backbone interact. energy: -0.633 local terms energy: -78.214366 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -214.681390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.681390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.756165 (E_RNA) where: Base-Base interactions energy: -133.501 where: short stacking energy: -45.242 Base-Backbone interact. energy: -0.342 local terms energy: -80.913110 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -14.687 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: 279 Temperature: 1.028571 Total energy: -213.049351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.049351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.085047 (E_RNA) where: Base-Base interactions energy: -141.904 where: short stacking energy: -55.747 Base-Backbone interact. energy: -0.222 local terms energy: -71.858688 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -195.266776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.266776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.412853 (E_RNA) where: Base-Base interactions energy: -129.461 where: short stacking energy: -45.101 Base-Backbone interact. energy: -0.727 local terms energy: -66.015215 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -12.414 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -172.938270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.938270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.989920 (E_RNA) where: Base-Base interactions energy: -113.032 where: short stacking energy: -38.350 Base-Backbone interact. energy: -0.197 local terms energy: -61.078955 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -199.621357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.621357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.940528 (E_RNA) where: Base-Base interactions energy: -136.284 where: short stacking energy: -55.344 Base-Backbone interact. energy: -0.275 local terms energy: -63.861117 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -12.636 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -196.821878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.821878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.980371 (E_RNA) where: Base-Base interactions energy: -127.420 where: short stacking energy: -44.221 Base-Backbone interact. energy: -0.519 local terms energy: -70.175659 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -117.011864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.011864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.343328 (E_RNA) where: Base-Base interactions energy: -85.124 where: short stacking energy: -22.112 Base-Backbone interact. energy: -0.107 local terms energy: -36.111998 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -4.130 flat angles P-C4'-P energy: -3.318 tors. eta vs tors. theta energy: -1.453 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -214.002032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.002032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.208978 (E_RNA) where: Base-Base interactions energy: -136.296 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.275 local terms energy: -77.638364 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -12.846 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: 4 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -222.983078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.983078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.431376 (E_RNA) where: Base-Base interactions energy: -147.677 where: short stacking energy: -58.615 Base-Backbone interact. energy: -1.396 local terms energy: -74.358613 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -15.722 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -219.293788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.293788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.605079 (E_RNA) where: Base-Base interactions energy: -140.277 where: short stacking energy: -60.959 Base-Backbone interact. energy: -0.214 local terms energy: -80.540274 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -201.824322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.824322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.463769 (E_RNA) where: Base-Base interactions energy: -135.108 where: short stacking energy: -53.623 Base-Backbone interact. energy: -0.357 local terms energy: -66.998622 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -9.220 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: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -205.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.934775 (E_RNA) where: Base-Base interactions energy: -136.536 where: short stacking energy: -62.391 Base-Backbone interact. energy: -0.390 local terms energy: -70.008811 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -172.486733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.486733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.775193 (E_RNA) where: Base-Base interactions energy: -106.344 where: short stacking energy: -42.942 Base-Backbone interact. energy: -0.162 local terms energy: -68.268558 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -11.618 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -173.807635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.807635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.379556 (E_RNA) where: Base-Base interactions energy: -116.609 where: short stacking energy: -42.532 Base-Backbone interact. energy: -0.450 local terms energy: -57.363356 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -105.779906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.779906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.316716 (E_RNA) where: Base-Base interactions energy: -59.404 where: short stacking energy: -21.291 Base-Backbone interact. energy: -0.169 local terms energy: -51.744149 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -219.334565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.334565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.661291 (E_RNA) where: Base-Base interactions energy: -142.313 where: short stacking energy: -57.313 Base-Backbone interact. energy: -0.373 local terms energy: -77.698906 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.327 (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: 4 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -221.492128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.492128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.832574 (E_RNA) where: Base-Base interactions energy: -144.008 where: short stacking energy: -53.545 Base-Backbone interact. energy: -0.703 local terms energy: -77.121839 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.808 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -209.508338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.508338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.901217 (E_RNA) where: Base-Base interactions energy: -151.368 where: short stacking energy: -60.651 Base-Backbone interact. energy: 0.067 local terms energy: -59.044755 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -205.100745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.100745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.369377 (E_RNA) where: Base-Base interactions energy: -128.144 where: short stacking energy: -55.017 Base-Backbone interact. energy: 0.447 local terms energy: -78.672687 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 1.269 (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: 7 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -191.111433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.111433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.617677 (E_RNA) where: Base-Base interactions energy: -128.298 where: short stacking energy: -48.695 Base-Backbone interact. energy: -1.697 local terms energy: -63.002083 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -185.397451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.397451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.472297 (E_RNA) where: Base-Base interactions energy: -122.215 where: short stacking energy: -46.214 Base-Backbone interact. energy: -0.304 local terms energy: -64.315680 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -174.148154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.148154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.585727 (E_RNA) where: Base-Base interactions energy: -117.048 where: short stacking energy: -45.738 Base-Backbone interact. energy: -0.105 local terms energy: -60.741885 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -113.975585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.975585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.710297 (E_RNA) where: Base-Base interactions energy: -72.117 where: short stacking energy: -14.681 Base-Backbone interact. energy: -0.112 local terms energy: -47.705078 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -2.717 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -233.099742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.099742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.197514 (E_RNA) where: Base-Base interactions energy: -156.972 where: short stacking energy: -65.625 Base-Backbone interact. energy: -0.412 local terms energy: -75.814125 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -217.855221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.855221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.304891 (E_RNA) where: Base-Base interactions energy: -136.903 where: short stacking energy: -55.069 Base-Backbone interact. energy: -0.511 local terms energy: -80.890776 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -220.420395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.420395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.936206 (E_RNA) where: Base-Base interactions energy: -141.577 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.186 local terms energy: -79.247563 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -209.081019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.081019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.901620 (E_RNA) where: Base-Base interactions energy: -140.355 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.584 local terms energy: -69.962562 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -194.799015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.799015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.289684 (E_RNA) where: Base-Base interactions energy: -131.844 where: short stacking energy: -53.184 Base-Backbone interact. energy: -0.489 local terms energy: -62.956735 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -12.210 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: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -187.264998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.264998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.322761 (E_RNA) where: Base-Base interactions energy: -131.968 where: short stacking energy: -44.982 Base-Backbone interact. energy: -0.067 local terms energy: -56.287250 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -7.257 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -152.432326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.432326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.895019 (E_RNA) where: Base-Base interactions energy: -113.339 where: short stacking energy: -46.347 Base-Backbone interact. energy: -0.033 local terms energy: -43.084819 where: bonds (distance) C4'-P energy: -9.196 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -2.007 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -108.869435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.869435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.913818 (E_RNA) where: Base-Base interactions energy: -65.376 where: short stacking energy: -13.310 Base-Backbone interact. energy: -0.116 local terms energy: -51.137753 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -238.215309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.215309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.361740 (E_RNA) where: Base-Base interactions energy: -154.048 where: short stacking energy: -67.378 Base-Backbone interact. energy: -0.403 local terms energy: -83.911189 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -215.834320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.834320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.085611 (E_RNA) where: Base-Base interactions energy: -137.657 where: short stacking energy: -56.006 Base-Backbone interact. energy: -0.376 local terms energy: -78.052287 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -217.243835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.243835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.505304 (E_RNA) where: Base-Base interactions energy: -138.601 where: short stacking energy: -53.710 Base-Backbone interact. energy: -0.466 local terms energy: -78.472296 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -196.183902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.183902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.842375 (E_RNA) where: Base-Base interactions energy: -122.743 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.587 local terms energy: -73.512555 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -190.414802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.414802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.284020 (E_RNA) where: Base-Base interactions energy: -122.390 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.781 local terms energy: -69.113564 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -169.154338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.154338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.074093 (E_RNA) where: Base-Base interactions energy: -107.903 where: short stacking energy: -42.752 Base-Backbone interact. energy: -1.240 local terms energy: -61.930440 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 1.920 (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: 3 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -170.000904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.000904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.090975 (E_RNA) where: Base-Base interactions energy: -119.315 where: short stacking energy: -45.862 Base-Backbone interact. energy: -0.297 local terms energy: -58.132462 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -11.174 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -98.666085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.666085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.491552 (E_RNA) where: Base-Base interactions energy: -61.431 where: short stacking energy: -25.347 Base-Backbone interact. energy: -0.435 local terms energy: -49.625264 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -9.665 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 12.825 (S_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: 284 Temperature: 0.900000 Total energy: -233.999677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.999677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.125980 (E_RNA) where: Base-Base interactions energy: -157.152 where: short stacking energy: -67.185 Base-Backbone interact. energy: -0.695 local terms energy: -76.278804 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -218.006874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.006874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.862377 (E_RNA) where: Base-Base interactions energy: -140.720 where: short stacking energy: -56.648 Base-Backbone interact. energy: -0.337 local terms energy: -78.259044 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -222.533550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.533550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.699568 (E_RNA) where: Base-Base interactions energy: -151.825 where: short stacking energy: -65.015 Base-Backbone interact. energy: 0.466 local terms energy: -71.341113 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -17.645 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -195.469485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.469485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.648141 (E_RNA) where: Base-Base interactions energy: -131.730 where: short stacking energy: -59.665 Base-Backbone interact. energy: -0.273 local terms energy: -64.645399 where: bonds (distance) C4'-P energy: -9.724 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -19.168 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -167.514270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.514270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.878921 (E_RNA) where: Base-Base interactions energy: -117.937 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.610 local terms energy: -52.004250 where: bonds (distance) C4'-P energy: -10.116 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -187.246274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.246274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.672827 (E_RNA) where: Base-Base interactions energy: -120.263 where: short stacking energy: -47.456 Base-Backbone interact. energy: -0.265 local terms energy: -69.145028 where: bonds (distance) C4'-P energy: -7.669 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -158.440025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.440025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.865821 (E_RNA) where: Base-Base interactions energy: -106.624 where: short stacking energy: -38.568 Base-Backbone interact. energy: 0.434 local terms energy: -57.412178 where: bonds (distance) C4'-P energy: -12.548 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -81.467419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.467419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.402887 (E_RNA) where: Base-Base interactions energy: -54.115 where: short stacking energy: -16.122 Base-Backbone interact. energy: -0.426 local terms energy: -38.861820 where: bonds (distance) C4'-P energy: -9.453 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -11.758 flat angles P-C4'-P energy: -3.338 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -231.339488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.339488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.646703 (E_RNA) where: Base-Base interactions energy: -153.974 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.887 local terms energy: -76.785014 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -229.232472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.232472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.381180 (E_RNA) where: Base-Base interactions energy: -149.516 where: short stacking energy: -61.250 Base-Backbone interact. energy: -0.483 local terms energy: -79.382514 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -224.244680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.244680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.293880 (E_RNA) where: Base-Base interactions energy: -148.616 where: short stacking energy: -64.447 Base-Backbone interact. energy: -0.456 local terms energy: -75.891468 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -176.396996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.396996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.169619 (E_RNA) where: Base-Base interactions energy: -108.553 where: short stacking energy: -43.161 Base-Backbone interact. energy: -1.078 local terms energy: -67.539232 where: bonds (distance) C4'-P energy: -11.826 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -173.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359021 (E_RNA) where: Base-Base interactions energy: -111.446 where: short stacking energy: -40.369 Base-Backbone interact. energy: 0.395 local terms energy: -65.307691 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -154.486181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.486181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.299473 (E_RNA) where: Base-Base interactions energy: -110.361 where: short stacking energy: -42.119 Base-Backbone interact. energy: 0.080 local terms energy: -51.018007 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -0.561 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 6.813 (S_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: 285 Temperature: 1.285714 Total energy: -163.893863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.893863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.787683 (E_RNA) where: Base-Base interactions energy: -98.702 where: short stacking energy: -37.035 Base-Backbone interact. energy: -0.215 local terms energy: -68.870974 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 3.894 (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: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -82.045955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.045955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.196813 (E_RNA) where: Base-Base interactions energy: -48.621 where: short stacking energy: -9.710 Base-Backbone interact. energy: -1.244 local terms energy: -51.331698 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 19.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -233.211246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.211246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.443583 (E_RNA) where: Base-Base interactions energy: -152.070 where: short stacking energy: -66.143 Base-Backbone interact. energy: -0.752 local terms energy: -80.621483 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -19.553 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: 4 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -221.603049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.603049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.775784 (E_RNA) where: Base-Base interactions energy: -147.696 where: short stacking energy: -58.400 Base-Backbone interact. energy: -0.649 local terms energy: -73.430505 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -233.682692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.682692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.726058 (E_RNA) where: Base-Base interactions energy: -154.331 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.518 local terms energy: -79.249430 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -20.772 Dist. restrs. and SS energy: 0.043 (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: 5 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -186.677676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.677676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.772928 (E_RNA) where: Base-Base interactions energy: -120.132 where: short stacking energy: -39.310 Base-Backbone interact. energy: -0.251 local terms energy: -66.390553 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -3.950 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -180.526944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.526944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.384872 (E_RNA) where: Base-Base interactions energy: -120.391 where: short stacking energy: -41.684 Base-Backbone interact. energy: -1.119 local terms energy: -59.874518 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -156.056639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.056639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.313019 (E_RNA) where: Base-Base interactions energy: -100.774 where: short stacking energy: -39.908 Base-Backbone interact. energy: 0.606 local terms energy: -60.750129 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -165.526349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.526349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.988306 (E_RNA) where: Base-Base interactions energy: -105.767 where: short stacking energy: -37.750 Base-Backbone interact. energy: -0.635 local terms energy: -61.586340 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -10.181 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -9.937 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -95.568533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.568533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.823399 (E_RNA) where: Base-Base interactions energy: -61.336 where: short stacking energy: -24.582 Base-Backbone interact. energy: -0.571 local terms energy: -48.916560 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 15.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -237.804149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.804149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.751295 (E_RNA) where: Base-Base interactions energy: -151.220 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.443 local terms energy: -87.087603 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -237.752765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.752765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.846180 (E_RNA) where: Base-Base interactions energy: -155.024 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.329 local terms energy: -82.493074 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -216.468971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.468971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.732989 (E_RNA) where: Base-Base interactions energy: -139.677 where: short stacking energy: -58.452 Base-Backbone interact. energy: -0.628 local terms energy: -76.428442 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -186.682520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.682520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.835762 (E_RNA) where: Base-Base interactions energy: -129.393 where: short stacking energy: -56.147 Base-Backbone interact. energy: -1.480 local terms energy: -56.962269 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -12.684 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -11.251 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -180.654658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.654658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.429387 (E_RNA) where: Base-Base interactions energy: -124.709 where: short stacking energy: -52.055 Base-Backbone interact. energy: -0.236 local terms energy: -58.483919 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -9.165 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -156.499955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.499955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.994422 (E_RNA) where: Base-Base interactions energy: -104.489 where: short stacking energy: -38.330 Base-Backbone interact. energy: -0.370 local terms energy: -55.134688 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -9.442 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -9.859 Dist. restrs. and SS energy: 3.494 (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: 3 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -160.487816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.487816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.907423 (E_RNA) where: Base-Base interactions energy: -110.265 where: short stacking energy: -39.595 Base-Backbone interact. energy: -0.290 local terms energy: -54.251069 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -125.797059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.797059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.542731 (E_RNA) where: Base-Base interactions energy: -82.120 where: short stacking energy: -20.862 Base-Backbone interact. energy: -0.241 local terms energy: -46.181726 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -9.222 flat angles P-C4'-P energy: -3.486 tors. eta vs tors. theta energy: -3.090 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -232.572331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.572331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.038762 (E_RNA) where: Base-Base interactions energy: -156.538 where: short stacking energy: -73.034 Base-Backbone interact. energy: -0.391 local terms energy: -76.249475 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -224.714581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.714581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.948931 (E_RNA) where: Base-Base interactions energy: -149.012 where: short stacking energy: -58.168 Base-Backbone interact. energy: -0.387 local terms energy: -77.421937 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -202.258428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.258428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.929921 (E_RNA) where: Base-Base interactions energy: -128.176 where: short stacking energy: -47.204 Base-Backbone interact. energy: -0.283 local terms energy: -75.470685 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -213.983317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.983317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.357318 (E_RNA) where: Base-Base interactions energy: -146.463 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.413 local terms energy: -67.481032 where: bonds (distance) C4'-P energy: -7.715 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -14.083 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -189.958254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.958254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.358153 (E_RNA) where: Base-Base interactions energy: -125.948 where: short stacking energy: -51.329 Base-Backbone interact. energy: -0.200 local terms energy: -68.171445 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -184.515258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.515258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.330004 (E_RNA) where: Base-Base interactions energy: -125.488 where: short stacking energy: -46.332 Base-Backbone interact. energy: 0.400 local terms energy: -60.242174 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -167.771300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.771300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.950616 (E_RNA) where: Base-Base interactions energy: -116.956 where: short stacking energy: -47.282 Base-Backbone interact. energy: -0.221 local terms energy: -53.773975 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -10.448 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: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -143.491059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.491059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.075186 (E_RNA) where: Base-Base interactions energy: -99.516 where: short stacking energy: -39.324 Base-Backbone interact. energy: 1.711 local terms energy: -50.270352 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -11.713 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -7.234 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -241.734941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.734941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.866804 (E_RNA) where: Base-Base interactions energy: -158.033 where: short stacking energy: -68.919 Base-Backbone interact. energy: -0.419 local terms energy: -85.395697 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -224.972456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.972456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.592460 (E_RNA) where: Base-Base interactions energy: -144.534 where: short stacking energy: -63.199 Base-Backbone interact. energy: -0.519 local terms energy: -83.109314 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -18.279 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -183.025633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.025633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.321709 (E_RNA) where: Base-Base interactions energy: -115.490 where: short stacking energy: -45.468 Base-Backbone interact. energy: -1.159 local terms energy: -68.673318 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 2.296 (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: 5 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -181.235706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.235706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.110641 (E_RNA) where: Base-Base interactions energy: -119.938 where: short stacking energy: -45.698 Base-Backbone interact. energy: -1.098 local terms energy: -61.075063 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -200.057330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.057330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.091507 (E_RNA) where: Base-Base interactions energy: -122.437 where: short stacking energy: -38.182 Base-Backbone interact. energy: -1.845 local terms energy: -75.809997 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -205.542842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.542842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.796511 (E_RNA) where: Base-Base interactions energy: -130.781 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.642 local terms energy: -74.373865 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -180.268607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.268607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.449421 (E_RNA) where: Base-Base interactions energy: -126.017 where: short stacking energy: -42.296 Base-Backbone interact. energy: -0.141 local terms energy: -56.052396 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -7.254 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -151.847066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.847066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.041896 (E_RNA) where: Base-Base interactions energy: -96.070 where: short stacking energy: -31.311 Base-Backbone interact. energy: -0.921 local terms energy: -61.051099 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -5.836 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -233.380261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.380261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.498806 (E_RNA) where: Base-Base interactions energy: -152.223 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.435 local terms energy: -81.046376 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -18.975 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -214.521516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.521516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.913105 (E_RNA) where: Base-Base interactions energy: -144.844 where: short stacking energy: -59.638 Base-Backbone interact. energy: 0.388 local terms energy: -71.212216 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -181.786287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.786287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.364282 (E_RNA) where: Base-Base interactions energy: -115.289 where: short stacking energy: -51.393 Base-Backbone interact. energy: -0.407 local terms energy: -67.668509 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 1.578 (S_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: 290 Temperature: 1.092857 Total energy: -167.757416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.757416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.899212 (E_RNA) where: Base-Base interactions energy: -114.874 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.723 local terms energy: -57.302094 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -9.500 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -192.023731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.023731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.533026 (E_RNA) where: Base-Base interactions energy: -135.384 where: short stacking energy: -57.334 Base-Backbone interact. energy: -1.588 local terms energy: -55.561458 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -10.993 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -199.578660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.578660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.025115 (E_RNA) where: Base-Base interactions energy: -117.711 where: short stacking energy: -49.776 Base-Backbone interact. energy: -0.536 local terms energy: -82.777758 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -18.973 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -189.097722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.097722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.329588 (E_RNA) where: Base-Base interactions energy: -125.589 where: short stacking energy: -50.098 Base-Backbone interact. energy: -0.104 local terms energy: -64.643009 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -144.310417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.310417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.021167 (E_RNA) where: Base-Base interactions energy: -95.737 where: short stacking energy: -41.507 Base-Backbone interact. energy: -0.626 local terms energy: -54.658479 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -238.368134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.368134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.657550 (E_RNA) where: Base-Base interactions energy: -161.474 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.363 local terms energy: -77.816288 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -214.232836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.232836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.354841 (E_RNA) where: Base-Base interactions energy: -142.053 where: short stacking energy: -59.099 Base-Backbone interact. energy: 3.377 local terms energy: -76.465824 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -203.422804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.422804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.502265 (E_RNA) where: Base-Base interactions energy: -128.775 where: short stacking energy: -50.774 Base-Backbone interact. energy: -0.319 local terms energy: -75.407896 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -199.618572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.618572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.019982 (E_RNA) where: Base-Base interactions energy: -133.235 where: short stacking energy: -59.518 Base-Backbone interact. energy: -0.430 local terms energy: -66.477923 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -10.391 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -175.663823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.663823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.701003 (E_RNA) where: Base-Base interactions energy: -111.382 where: short stacking energy: -41.944 Base-Backbone interact. energy: -0.970 local terms energy: -66.348826 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -197.500943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.500943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.679925 (E_RNA) where: Base-Base interactions energy: -130.860 where: short stacking energy: -49.361 Base-Backbone interact. energy: -0.118 local terms energy: -68.043899 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -197.194520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.194520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.402527 (E_RNA) where: Base-Base interactions energy: -132.227 where: short stacking energy: -49.751 Base-Backbone interact. energy: -0.383 local terms energy: -64.792528 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -10.591 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: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -132.920861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.920861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.992580 (E_RNA) where: Base-Base interactions energy: -79.876 where: short stacking energy: -15.389 Base-Backbone interact. energy: -0.098 local terms energy: -58.018712 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: 0.863 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -240.000347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.000347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.208101 (E_RNA) where: Base-Base interactions energy: -152.964 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.621 local terms energy: -86.698268 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -210.700454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.700454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.839745 (E_RNA) where: Base-Base interactions energy: -140.359 where: short stacking energy: -53.607 Base-Backbone interact. energy: -0.504 local terms energy: -70.600479 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -13.351 Dist. restrs. and SS energy: 0.139 (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: 2 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -217.907929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.907929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.405904 (E_RNA) where: Base-Base interactions energy: -144.975 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.562 local terms energy: -72.868859 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -11.516 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -198.077681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.077681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.256696 (E_RNA) where: Base-Base interactions energy: -135.770 where: short stacking energy: -54.778 Base-Backbone interact. energy: -0.474 local terms energy: -63.253282 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -7.972 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -209.261579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.261579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.033995 (E_RNA) where: Base-Base interactions energy: -131.098 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.200 local terms energy: -78.811674 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -157.401356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.401356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.192209 (E_RNA) where: Base-Base interactions energy: -97.778 where: short stacking energy: -30.163 Base-Backbone interact. energy: 0.459 local terms energy: -62.873368 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -11.221 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -191.705460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.705460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.030914 (E_RNA) where: Base-Base interactions energy: -135.656 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.213 local terms energy: -56.161577 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -10.984 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -131.072767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.072767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.919714 (E_RNA) where: Base-Base interactions energy: -85.377 where: short stacking energy: -38.677 Base-Backbone interact. energy: 0.376 local terms energy: -52.918088 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -10.640 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -238.516968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.516968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.563619 (E_RNA) where: Base-Base interactions energy: -154.238 where: short stacking energy: -66.565 Base-Backbone interact. energy: -0.462 local terms energy: -84.031162 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.047 (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: 2 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -225.560115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.560115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.730163 (E_RNA) where: Base-Base interactions energy: -144.586 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.428 local terms energy: -80.716309 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -198.589001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.589001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.536073 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.518 local terms energy: -66.385059 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -207.675307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.675307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.193492 (E_RNA) where: Base-Base interactions energy: -133.248 where: short stacking energy: -53.852 Base-Backbone interact. energy: -0.564 local terms energy: -77.033777 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -14.815 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -198.701736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.701736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.129274 (E_RNA) where: Base-Base interactions energy: -138.458 where: short stacking energy: -55.381 Base-Backbone interact. energy: -0.329 local terms energy: -60.341632 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -12.310 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: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -172.573099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.573099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.409055 (E_RNA) where: Base-Base interactions energy: -116.442 where: short stacking energy: -43.959 Base-Backbone interact. energy: -0.705 local terms energy: -57.673155 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -195.812499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.812499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.984237 (E_RNA) where: Base-Base interactions energy: -142.234 where: short stacking energy: -54.122 Base-Backbone interact. energy: -0.532 local terms energy: -53.218184 where: bonds (distance) C4'-P energy: -8.982 bonds (distance) P-C4' energy: -11.695 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -10.839 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -123.398128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.398128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.530533 (E_RNA) where: Base-Base interactions energy: -74.657 where: short stacking energy: -27.001 Base-Backbone interact. energy: -0.212 local terms energy: -60.449110 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 10.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -237.359039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.359039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.471056 (E_RNA) where: Base-Base interactions energy: -150.458 where: short stacking energy: -58.741 Base-Backbone interact. energy: -0.178 local terms energy: -86.834850 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -232.465261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.465261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.996897 (E_RNA) where: Base-Base interactions energy: -150.348 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.450 local terms energy: -82.199782 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -220.556545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.556545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.698942 (E_RNA) where: Base-Base interactions energy: -143.719 where: short stacking energy: -58.713 Base-Backbone interact. energy: -0.195 local terms energy: -77.213734 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -19.232 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -197.572135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.572135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.589247 (E_RNA) where: Base-Base interactions energy: -131.697 where: short stacking energy: -46.555 Base-Backbone interact. energy: 0.475 local terms energy: -69.123558 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -185.459184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.459184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.971363 (E_RNA) where: Base-Base interactions energy: -110.297 where: short stacking energy: -43.247 Base-Backbone interact. energy: -0.839 local terms energy: -75.962170 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -10.803 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -188.047220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.047220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.321266 (E_RNA) where: Base-Base interactions energy: -118.619 where: short stacking energy: -56.421 Base-Backbone interact. energy: -0.196 local terms energy: -69.691531 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -197.127135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.127135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.182844 (E_RNA) where: Base-Base interactions energy: -128.126 where: short stacking energy: -48.672 Base-Backbone interact. energy: -0.427 local terms energy: -68.630539 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -14.598 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: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -136.661797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.661797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.767442 (E_RNA) where: Base-Base interactions energy: -82.322 where: short stacking energy: -22.297 Base-Backbone interact. energy: -0.284 local terms energy: -60.161541 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -238.906546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.906546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.019872 (E_RNA) where: Base-Base interactions energy: -158.387 where: short stacking energy: -70.221 Base-Backbone interact. energy: -0.240 local terms energy: -80.521242 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -230.281633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.281633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.897047 (E_RNA) where: Base-Base interactions energy: -150.439 where: short stacking energy: -70.957 Base-Backbone interact. energy: -0.765 local terms energy: -80.693669 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 1.615 (S_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: 295 Temperature: 1.028571 Total energy: -220.758468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.758468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.935541 (E_RNA) where: Base-Base interactions energy: -142.321 where: short stacking energy: -55.393 Base-Backbone interact. energy: -0.178 local terms energy: -79.251075 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -197.000944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.000944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.027491 (E_RNA) where: Base-Base interactions energy: -127.480 where: short stacking energy: -49.640 Base-Backbone interact. energy: -0.279 local terms energy: -70.349577 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -12.514 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -194.125473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.125473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.519312 (E_RNA) where: Base-Base interactions energy: -128.050 where: short stacking energy: -49.576 Base-Backbone interact. energy: 0.349 local terms energy: -69.747609 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -15.343 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -164.454904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.454904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.768529 (E_RNA) where: Base-Base interactions energy: -108.706 where: short stacking energy: -38.913 Base-Backbone interact. energy: -0.657 local terms energy: -59.405559 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -179.982182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.982182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.420667 (E_RNA) where: Base-Base interactions energy: -115.909 where: short stacking energy: -50.721 Base-Backbone interact. energy: -0.105 local terms energy: -65.631614 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -11.936 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -10.599 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -123.441139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.441139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.950520 (E_RNA) where: Base-Base interactions energy: -86.098 where: short stacking energy: -31.101 Base-Backbone interact. energy: -0.084 local terms energy: -45.768735 where: bonds (distance) C4'-P energy: -9.272 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -10.822 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -10.051 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: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -236.159112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.159112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.344551 (E_RNA) where: Base-Base interactions energy: -160.831 where: short stacking energy: -67.539 Base-Backbone interact. energy: -0.340 local terms energy: -75.174335 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -211.437142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.437142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.006540 (E_RNA) where: Base-Base interactions energy: -138.895 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.533 local terms energy: -72.578364 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -227.192823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.192823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.449045 (E_RNA) where: Base-Base interactions energy: -148.366 where: short stacking energy: -65.019 Base-Backbone interact. energy: -0.284 local terms energy: -79.289108 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -188.123011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.123011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.242527 (E_RNA) where: Base-Base interactions energy: -120.397 where: short stacking energy: -50.627 Base-Backbone interact. energy: 2.571 local terms energy: -73.416776 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -12.485 Dist. restrs. and SS energy: 3.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -189.917853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.917853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.774756 (E_RNA) where: Base-Base interactions energy: -123.640 where: short stacking energy: -51.979 Base-Backbone interact. energy: -0.036 local terms energy: -67.282970 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -195.022046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.022046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.386512 (E_RNA) where: Base-Base interactions energy: -120.689 where: short stacking energy: -51.234 Base-Backbone interact. energy: -0.294 local terms energy: -75.574298 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -173.343533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.343533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.661378 (E_RNA) where: Base-Base interactions energy: -112.722 where: short stacking energy: -46.841 Base-Backbone interact. energy: -0.396 local terms energy: -61.543282 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -108.897171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.897171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.310008 (E_RNA) where: Base-Base interactions energy: -64.572 where: short stacking energy: -30.574 Base-Backbone interact. energy: 0.515 local terms energy: -59.237082 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 13.413 (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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -239.445858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.445858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.615748 (E_RNA) where: Base-Base interactions energy: -155.276 where: short stacking energy: -71.008 Base-Backbone interact. energy: -0.586 local terms energy: -84.647563 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -218.723092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.723092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.818873 (E_RNA) where: Base-Base interactions energy: -140.808 where: short stacking energy: -57.076 Base-Backbone interact. energy: -0.130 local terms energy: -78.425514 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -18.043 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -210.540687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.540687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.651608 (E_RNA) where: Base-Base interactions energy: -135.735 where: short stacking energy: -53.892 Base-Backbone interact. energy: -0.462 local terms energy: -74.454293 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -190.049470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.049470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.026716 (E_RNA) where: Base-Base interactions energy: -129.307 where: short stacking energy: -53.147 Base-Backbone interact. energy: 2.420 local terms energy: -68.164843 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -185.102383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.102383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.139164 (E_RNA) where: Base-Base interactions energy: -128.299 where: short stacking energy: -43.174 Base-Backbone interact. energy: -1.244 local terms energy: -58.596688 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -168.875575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.875575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.117789 (E_RNA) where: Base-Base interactions energy: -118.334 where: short stacking energy: -41.006 Base-Backbone interact. energy: 2.815 local terms energy: -55.231168 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -184.679937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.679937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.941703 (E_RNA) where: Base-Base interactions energy: -129.410 where: short stacking energy: -49.200 Base-Backbone interact. energy: -0.227 local terms energy: -55.305103 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -11.561 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: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -144.539031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.539031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.630997 (E_RNA) where: Base-Base interactions energy: -94.331 where: short stacking energy: -30.592 Base-Backbone interact. energy: -0.018 local terms energy: -60.858212 where: bonds (distance) C4'-P energy: -8.440 bonds (distance) P-C4' energy: -11.802 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -12.839 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -234.948443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.948443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.146499 (E_RNA) where: Base-Base interactions energy: -155.476 where: short stacking energy: -70.047 Base-Backbone interact. energy: -0.263 local terms energy: -81.851968 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -235.288690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.288690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.323938 (E_RNA) where: Base-Base interactions energy: -161.475 where: short stacking energy: -72.308 Base-Backbone interact. energy: -0.303 local terms energy: -74.262507 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -196.184008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.184008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.353137 (E_RNA) where: Base-Base interactions energy: -129.513 where: short stacking energy: -48.454 Base-Backbone interact. energy: 0.129 local terms energy: -67.387354 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -201.203915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.203915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.556376 (E_RNA) where: Base-Base interactions energy: -142.203 where: short stacking energy: -57.031 Base-Backbone interact. energy: 0.086 local terms energy: -59.439214 where: bonds (distance) C4'-P energy: -6.043 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -175.092508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.092508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.463121 (E_RNA) where: Base-Base interactions energy: -117.840 where: short stacking energy: -46.717 Base-Backbone interact. energy: -0.138 local terms energy: -59.484472 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -174.405907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.405907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.489577 (E_RNA) where: Base-Base interactions energy: -111.565 where: short stacking energy: -47.148 Base-Backbone interact. energy: -0.849 local terms energy: -63.076408 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -182.618875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.618875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.370917 (E_RNA) where: Base-Base interactions energy: -121.484 where: short stacking energy: -50.586 Base-Backbone interact. energy: -0.236 local terms energy: -61.650515 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -13.649 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: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -141.570545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.570545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.422733 (E_RNA) where: Base-Base interactions energy: -95.312 where: short stacking energy: -35.793 Base-Backbone interact. energy: 1.231 local terms energy: -52.943767 where: bonds (distance) C4'-P energy: -7.773 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -238.343380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.343380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.457844 (E_RNA) where: Base-Base interactions energy: -158.100 where: short stacking energy: -70.389 Base-Backbone interact. energy: 0.279 local terms energy: -80.708078 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -232.617506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.617506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.332134 (E_RNA) where: Base-Base interactions energy: -156.172 where: short stacking energy: -63.687 Base-Backbone interact. energy: 0.590 local terms energy: -78.114414 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -20.381 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -201.092241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.092241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.184796 (E_RNA) where: Base-Base interactions energy: -134.724 where: short stacking energy: -49.346 Base-Backbone interact. energy: -0.217 local terms energy: -66.404006 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -195.473147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.473147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.332345 (E_RNA) where: Base-Base interactions energy: -120.900 where: short stacking energy: -41.918 Base-Backbone interact. energy: -0.544 local terms energy: -76.888245 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -16.073 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: 8 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -181.646729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.646729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.007668 (E_RNA) where: Base-Base interactions energy: -120.500 where: short stacking energy: -45.838 Base-Backbone interact. energy: -0.199 local terms energy: -63.227281 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -190.678803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.678803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.213571 (E_RNA) where: Base-Base interactions energy: -129.743 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.234 local terms energy: -61.562240 where: bonds (distance) C4'-P energy: -9.691 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -10.785 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -171.570075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.570075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.315323 (E_RNA) where: Base-Base interactions energy: -114.387 where: short stacking energy: -41.849 Base-Backbone interact. energy: -0.762 local terms energy: -57.324164 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -5.316 tors. eta vs tors. theta energy: -11.845 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -160.615457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.615457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.077224 (E_RNA) where: Base-Base interactions energy: -98.573 where: short stacking energy: -37.538 Base-Backbone interact. energy: -0.244 local terms energy: -65.259462 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 3.462 (S_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: -231.070431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.070431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.154330 (E_RNA) where: Base-Base interactions energy: -153.947 where: short stacking energy: -64.005 Base-Backbone interact. energy: -0.549 local terms energy: -77.097604 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -225.047662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.047662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.161376 (E_RNA) where: Base-Base interactions energy: -145.925 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.354 local terms energy: -78.881782 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -189.420778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.420778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.065304 (E_RNA) where: Base-Base interactions energy: -124.830 where: short stacking energy: -48.992 Base-Backbone interact. energy: -0.269 local terms energy: -64.966717 where: bonds (distance) C4'-P energy: -11.116 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -204.151335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.151335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.740199 (E_RNA) where: Base-Base interactions energy: -141.015 where: short stacking energy: -60.789 Base-Backbone interact. energy: 0.204 local terms energy: -66.929161 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -9.586 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -16.936 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -204.326983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.326983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.762242 (E_RNA) where: Base-Base interactions energy: -136.094 where: short stacking energy: -56.570 Base-Backbone interact. energy: 0.013 local terms energy: -69.062987 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -172.790637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.790637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.195676 (E_RNA) where: Base-Base interactions energy: -113.362 where: short stacking energy: -35.548 Base-Backbone interact. energy: 0.576 local terms energy: -62.958561 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -161.889962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.889962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.229825 (E_RNA) where: Base-Base interactions energy: -112.864 where: short stacking energy: -52.133 Base-Backbone interact. energy: -0.144 local terms energy: -53.221267 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -9.102 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -8.043 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: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -161.786670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.786670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.214886 (E_RNA) where: Base-Base interactions energy: -110.047 where: short stacking energy: -35.643 Base-Backbone interact. energy: -1.810 local terms energy: -52.357897 where: bonds (distance) C4'-P energy: -6.124 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -4.086 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -240.143537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.143537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.261200 (E_RNA) where: Base-Base interactions energy: -154.457 where: short stacking energy: -66.153 Base-Backbone interact. energy: -0.464 local terms energy: -85.340818 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -19.600 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: 5 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -202.761215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.761215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.001838 (E_RNA) where: Base-Base interactions energy: -131.621 where: short stacking energy: -53.152 Base-Backbone interact. energy: -0.330 local terms energy: -71.051552 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -227.791626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.791626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.349917 (E_RNA) where: Base-Base interactions energy: -151.664 where: short stacking energy: -65.298 Base-Backbone interact. energy: -0.339 local terms energy: -76.378460 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -191.150003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.150003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.560993 (E_RNA) where: Base-Base interactions energy: -130.734 where: short stacking energy: -55.757 Base-Backbone interact. energy: -0.046 local terms energy: -61.781018 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -11.510 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -183.163269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.163269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.773794 (E_RNA) where: Base-Base interactions energy: -120.718 where: short stacking energy: -47.412 Base-Backbone interact. energy: -0.412 local terms energy: -62.643574 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -10.526 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: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -178.300277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.300277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.508807 (E_RNA) where: Base-Base interactions energy: -115.270 where: short stacking energy: -40.195 Base-Backbone interact. energy: -0.555 local terms energy: -63.655976 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -169.188796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.188796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.757422 (E_RNA) where: Base-Base interactions energy: -109.175 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.718 local terms energy: -63.379707 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -164.260302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.260302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.396038 (E_RNA) where: Base-Base interactions energy: -110.226 where: short stacking energy: -34.746 Base-Backbone interact. energy: -1.138 local terms energy: -54.032662 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: -11.539 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -226.101343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.101343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.384201 (E_RNA) where: Base-Base interactions energy: -155.280 where: short stacking energy: -68.150 Base-Backbone interact. energy: -0.483 local terms energy: -71.281745 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -10.466 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -215.150655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.150655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.404389 (E_RNA) where: Base-Base interactions energy: -143.779 where: short stacking energy: -64.790 Base-Backbone interact. energy: -0.259 local terms energy: -71.427443 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -223.144304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.144304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.253119 (E_RNA) where: Base-Base interactions energy: -143.775 where: short stacking energy: -56.880 Base-Backbone interact. energy: -0.115 local terms energy: -79.519157 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -182.587657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.587657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.192850 (E_RNA) where: Base-Base interactions energy: -123.591 where: short stacking energy: -45.573 Base-Backbone interact. energy: -0.358 local terms energy: -59.243772 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -11.659 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -9.768 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -183.752130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.752130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.594572 (E_RNA) where: Base-Base interactions energy: -124.500 where: short stacking energy: -41.982 Base-Backbone interact. energy: 2.393 local terms energy: -62.488191 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -4.865 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -173.429338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.429338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.437460 (E_RNA) where: Base-Base interactions energy: -118.210 where: short stacking energy: -38.429 Base-Backbone interact. energy: -0.663 local terms energy: -56.575144 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -13.389 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -158.527524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.527524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.319665 (E_RNA) where: Base-Base interactions energy: -99.404 where: short stacking energy: -34.814 Base-Backbone interact. energy: -0.478 local terms energy: -62.438041 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -151.910566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.910566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.882921 (E_RNA) where: Base-Base interactions energy: -100.371 where: short stacking energy: -33.780 Base-Backbone interact. energy: 1.685 local terms energy: -56.976339 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -11.310 flat angles C4'-P-C4' energy: -11.710 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -229.330202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.330202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.568003 (E_RNA) where: Base-Base interactions energy: -144.980 where: short stacking energy: -61.363 Base-Backbone interact. energy: -0.399 local terms energy: -84.188274 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -16.337 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: 5 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -213.524507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.524507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.702615 (E_RNA) where: Base-Base interactions energy: -138.454 where: short stacking energy: -56.071 Base-Backbone interact. energy: -0.304 local terms energy: -75.099193 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -223.148739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.148739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.162643 (E_RNA) where: Base-Base interactions energy: -144.360 where: short stacking energy: -66.916 Base-Backbone interact. energy: -0.303 local terms energy: -79.499566 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -18.256 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: 2 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -189.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.046186 (E_RNA) where: Base-Base interactions energy: -129.232 where: short stacking energy: -50.404 Base-Backbone interact. energy: 0.038 local terms energy: -62.852713 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -191.818341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.818341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.301024 (E_RNA) where: Base-Base interactions energy: -130.553 where: short stacking energy: -51.500 Base-Backbone interact. energy: -0.016 local terms energy: -61.731925 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -181.847267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.847267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.669854 (E_RNA) where: Base-Base interactions energy: -124.220 where: short stacking energy: -47.688 Base-Backbone interact. energy: 0.713 local terms energy: -60.169262 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -174.785912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.785912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.955571 (E_RNA) where: Base-Base interactions energy: -110.508 where: short stacking energy: -40.334 Base-Backbone interact. energy: -0.609 local terms energy: -64.838711 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -153.592658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.592658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.265150 (E_RNA) where: Base-Base interactions energy: -89.139 where: short stacking energy: -35.583 Base-Backbone interact. energy: -0.117 local terms energy: -70.008593 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -229.368753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.368753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.591711 (E_RNA) where: Base-Base interactions energy: -148.431 where: short stacking energy: -61.052 Base-Backbone interact. energy: -0.638 local terms energy: -80.522334 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -223.281251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.281251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.447320 (E_RNA) where: Base-Base interactions energy: -145.253 where: short stacking energy: -69.715 Base-Backbone interact. energy: -0.325 local terms energy: -78.869109 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -19.006 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: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -222.038764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.038764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.554775 (E_RNA) where: Base-Base interactions energy: -140.236 where: short stacking energy: -61.905 Base-Backbone interact. energy: -0.374 local terms energy: -81.944805 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -20.124 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: 2 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -192.021677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.021677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.683578 (E_RNA) where: Base-Base interactions energy: -126.219 where: short stacking energy: -43.160 Base-Backbone interact. energy: -0.334 local terms energy: -67.131093 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -190.318885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.318885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.110385 (E_RNA) where: Base-Base interactions energy: -127.369 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.272 local terms energy: -63.469372 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -13.010 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -187.634872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.634872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.232096 (E_RNA) where: Base-Base interactions energy: -127.948 where: short stacking energy: -49.015 Base-Backbone interact. energy: -0.066 local terms energy: -60.218243 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -167.768392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.768392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.812896 (E_RNA) where: Base-Base interactions energy: -106.619 where: short stacking energy: -36.419 Base-Backbone interact. energy: 0.730 local terms energy: -63.923709 where: bonds (distance) C4'-P energy: -9.705 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -166.607805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.607805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.848756 (E_RNA) where: Base-Base interactions energy: -110.622 where: short stacking energy: -39.491 Base-Backbone interact. energy: -1.187 local terms energy: -56.274657 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -223.830275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.830275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.061935 (E_RNA) where: Base-Base interactions energy: -147.374 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.493 local terms energy: -76.194202 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -15.285 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: 3 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -240.706711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.706711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.087892 (E_RNA) where: Base-Base interactions energy: -157.183 where: short stacking energy: -72.031 Base-Backbone interact. energy: 0.768 local terms energy: -87.831870 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -214.048914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.048914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.048914 (E_RNA) where: Base-Base interactions energy: -137.256 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.226 local terms energy: -77.219065 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -193.539967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.539967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.194886 (E_RNA) where: Base-Base interactions energy: -131.202 where: short stacking energy: -50.763 Base-Backbone interact. energy: -0.539 local terms energy: -63.453475 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -166.556965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.556965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.352922 (E_RNA) where: Base-Base interactions energy: -110.152 where: short stacking energy: -42.872 Base-Backbone interact. energy: -0.195 local terms energy: -59.442878 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -156.171966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.171966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.912069 (E_RNA) where: Base-Base interactions energy: -109.157 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.480 local terms energy: -48.275562 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -173.620706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.620706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.071751 (E_RNA) where: Base-Base interactions energy: -111.738 where: short stacking energy: -44.927 Base-Backbone interact. energy: -0.065 local terms energy: -63.268267 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -129.449888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.449888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.411429 (E_RNA) where: Base-Base interactions energy: -84.502 where: short stacking energy: -26.846 Base-Backbone interact. energy: -0.725 local terms energy: -50.185060 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -14.143 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -4.772 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -238.908729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.908729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.067462 (E_RNA) where: Base-Base interactions energy: -155.702 where: short stacking energy: -66.464 Base-Backbone interact. energy: -0.266 local terms energy: -83.672280 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -20.844 Dist. restrs. and SS energy: 0.159 (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: 1 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -216.327803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.327803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.903925 (E_RNA) where: Base-Base interactions energy: -144.402 where: short stacking energy: -57.959 Base-Backbone interact. energy: -0.776 local terms energy: -71.785606 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -214.207338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.207338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.533848 (E_RNA) where: Base-Base interactions energy: -150.325 where: short stacking energy: -62.264 Base-Backbone interact. energy: -0.266 local terms energy: -64.819426 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -13.997 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -178.357519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.357519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.013305 (E_RNA) where: Base-Base interactions energy: -114.822 where: short stacking energy: -42.207 Base-Backbone interact. energy: 0.022 local terms energy: -64.213576 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -7.537 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: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -164.683038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.683038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.656477 (E_RNA) where: Base-Base interactions energy: -99.612 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.170 local terms energy: -67.874612 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 2.973 (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: 8 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -181.265810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.265810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.673696 (E_RNA) where: Base-Base interactions energy: -115.416 where: short stacking energy: -41.252 Base-Backbone interact. energy: -0.455 local terms energy: -67.928262 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -9.534 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -195.463379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.463379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.618784 (E_RNA) where: Base-Base interactions energy: -128.226 where: short stacking energy: -48.757 Base-Backbone interact. energy: -0.155 local terms energy: -67.237963 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -12.742 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: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -129.048569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.048569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.143244 (E_RNA) where: Base-Base interactions energy: -81.522 where: short stacking energy: -38.374 Base-Backbone interact. energy: 0.079 local terms energy: -57.700832 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -242.077555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.077555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.267033 (E_RNA) where: Base-Base interactions energy: -153.831 where: short stacking energy: -61.686 Base-Backbone interact. energy: -0.249 local terms energy: -89.097367 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -212.753848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.753848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.811353 (E_RNA) where: Base-Base interactions energy: -132.314 where: short stacking energy: -48.566 Base-Backbone interact. energy: -0.083 local terms energy: -80.627613 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -216.101097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.101097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.168283 (E_RNA) where: Base-Base interactions energy: -139.094 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.293 local terms energy: -78.968381 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -186.842023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.842023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.508384 (E_RNA) where: Base-Base interactions energy: -120.378 where: short stacking energy: -44.504 Base-Backbone interact. energy: -0.023 local terms energy: -67.107056 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -185.406722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.406722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.157905 (E_RNA) where: Base-Base interactions energy: -122.763 where: short stacking energy: -58.948 Base-Backbone interact. energy: 0.107 local terms energy: -66.502161 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -16.569 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: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -189.310842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.310842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.913093 (E_RNA) where: Base-Base interactions energy: -134.475 where: short stacking energy: -54.033 Base-Backbone interact. energy: -0.070 local terms energy: -56.934097 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -8.126 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -171.392095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.392095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.209601 (E_RNA) where: Base-Base interactions energy: -116.765 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.198 local terms energy: -57.611561 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -9.752 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -106.702732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.702732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.986828 (E_RNA) where: Base-Base interactions energy: -58.133 where: short stacking energy: -25.740 Base-Backbone interact. energy: 0.052 local terms energy: -52.905795 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -9.595 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -228.562549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.562549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.586830 (E_RNA) where: Base-Base interactions energy: -151.615 where: short stacking energy: -67.457 Base-Backbone interact. energy: -0.618 local terms energy: -77.205623 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -233.078670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.078670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.234969 (E_RNA) where: Base-Base interactions energy: -146.375 where: short stacking energy: -58.024 Base-Backbone interact. energy: -0.149 local terms energy: -86.711151 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -215.296580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.296580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.514356 (E_RNA) where: Base-Base interactions energy: -148.516 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.563 local terms energy: -68.782626 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -17.495 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -185.566252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.566252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.846127 (E_RNA) where: Base-Base interactions energy: -116.182 where: short stacking energy: -37.878 Base-Backbone interact. energy: 0.115 local terms energy: -69.778685 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -191.686739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.686739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.606763 (E_RNA) where: Base-Base interactions energy: -125.771 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.023 local terms energy: -66.816334 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.920 (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: 6 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -178.944734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.944734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.061307 (E_RNA) where: Base-Base interactions energy: -110.502 where: short stacking energy: -52.440 Base-Backbone interact. energy: -0.009 local terms energy: -73.549927 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -156.806257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.806257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.588281 (E_RNA) where: Base-Base interactions energy: -103.327 where: short stacking energy: -36.775 Base-Backbone interact. energy: 0.801 local terms energy: -56.062317 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -8.632 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 1.782 (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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -121.535689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.535689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.057328 (E_RNA) where: Base-Base interactions energy: -68.161 where: short stacking energy: -22.542 Base-Backbone interact. energy: 0.035 local terms energy: -56.931343 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -2.396 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -229.987257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.987257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.450074 (E_RNA) where: Base-Base interactions energy: -150.152 where: short stacking energy: -61.073 Base-Backbone interact. energy: 0.375 local terms energy: -80.673138 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -237.598246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.598246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.898580 (E_RNA) where: Base-Base interactions energy: -148.351 where: short stacking energy: -57.976 Base-Backbone interact. energy: -0.202 local terms energy: -89.606284 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -227.443417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.443417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.774287 (E_RNA) where: Base-Base interactions energy: -150.735 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.544 local terms energy: -76.634154 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -175.711794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.711794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.814816 (E_RNA) where: Base-Base interactions energy: -114.381 where: short stacking energy: -45.615 Base-Backbone interact. energy: -0.054 local terms energy: -64.379751 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -6.936 tors. eta vs tors. theta energy: -14.473 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -179.147205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.147205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.990351 (E_RNA) where: Base-Base interactions energy: -114.659 where: short stacking energy: -42.493 Base-Backbone interact. energy: -0.172 local terms energy: -65.261811 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -156.431307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.431307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.332173 (E_RNA) where: Base-Base interactions energy: -109.219 where: short stacking energy: -29.013 Base-Backbone interact. energy: -0.191 local terms energy: -52.177194 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -151.190937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.190937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.587206 (E_RNA) where: Base-Base interactions energy: -106.453 where: short stacking energy: -39.886 Base-Backbone interact. energy: -0.283 local terms energy: -49.668618 where: bonds (distance) C4'-P energy: -9.786 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -120.115582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.115582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.052335 (E_RNA) where: Base-Base interactions energy: -70.899 where: short stacking energy: -26.031 Base-Backbone interact. energy: -0.144 local terms energy: -57.193349 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -236.739265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.739265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.322513 (E_RNA) where: Base-Base interactions energy: -153.690 where: short stacking energy: -66.820 Base-Backbone interact. energy: -0.255 local terms energy: -83.985609 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -228.932339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.932339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.311454 (E_RNA) where: Base-Base interactions energy: -151.744 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.306 local terms energy: -78.793024 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -224.444886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.444886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927524 (E_RNA) where: Base-Base interactions energy: -145.971 where: short stacking energy: -66.243 Base-Backbone interact. energy: -0.156 local terms energy: -79.420969 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -199.025940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.025940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.984979 (E_RNA) where: Base-Base interactions energy: -134.928 where: short stacking energy: -62.683 Base-Backbone interact. energy: -0.070 local terms energy: -65.986727 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -179.405069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.405069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.458692 (E_RNA) where: Base-Base interactions energy: -112.063 where: short stacking energy: -43.796 Base-Backbone interact. energy: 0.431 local terms energy: -70.827051 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -180.973378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.973378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.879552 (E_RNA) where: Base-Base interactions energy: -115.791 where: short stacking energy: -50.243 Base-Backbone interact. energy: 0.183 local terms energy: -70.527101 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -12.062 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -122.151621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.151621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.869164 (E_RNA) where: Base-Base interactions energy: -75.928 where: short stacking energy: -28.481 Base-Backbone interact. energy: -0.230 local terms energy: -53.351574 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -145.918438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.918438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.972894 (E_RNA) where: Base-Base interactions energy: -93.370 where: short stacking energy: -41.117 Base-Backbone interact. energy: -0.398 local terms energy: -59.204696 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -229.108607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.108607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.216412 (E_RNA) where: Base-Base interactions energy: -150.824 where: short stacking energy: -67.079 Base-Backbone interact. energy: -0.217 local terms energy: -78.175901 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -15.885 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: 5 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -225.575740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.575740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.641400 (E_RNA) where: Base-Base interactions energy: -147.533 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.408 local terms energy: -77.990950 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -218.726690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.726690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.002548 (E_RNA) where: Base-Base interactions energy: -147.672 where: short stacking energy: -57.904 Base-Backbone interact. energy: -0.517 local terms energy: -71.599461 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -202.758184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.758184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.132071 (E_RNA) where: Base-Base interactions energy: -135.162 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.052 local terms energy: -67.918059 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -172.913198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.913198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.364346 (E_RNA) where: Base-Base interactions energy: -112.637 where: short stacking energy: -47.582 Base-Backbone interact. energy: -0.383 local terms energy: -63.344151 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -175.531208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.531208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.170501 (E_RNA) where: Base-Base interactions energy: -116.122 where: short stacking energy: -45.085 Base-Backbone interact. energy: -0.029 local terms energy: -63.625708 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -114.784506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.784506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.270633 (E_RNA) where: Base-Base interactions energy: -74.408 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.314 local terms energy: -48.150117 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -135.578564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.578564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.799396 (E_RNA) where: Base-Base interactions energy: -83.140 where: short stacking energy: -20.724 Base-Backbone interact. energy: -0.230 local terms energy: -59.430262 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -237.431419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.431419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.705089 (E_RNA) where: Base-Base interactions energy: -151.467 where: short stacking energy: -65.218 Base-Backbone interact. energy: -0.080 local terms energy: -86.846689 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -231.362066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.362066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.465231 (E_RNA) where: Base-Base interactions energy: -149.886 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.196 local terms energy: -81.385027 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -219.079028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.079028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.652425 (E_RNA) where: Base-Base interactions energy: -141.537 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.073 local terms energy: -78.043077 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -207.340210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.340210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.625506 (E_RNA) where: Base-Base interactions energy: -133.131 where: short stacking energy: -56.935 Base-Backbone interact. energy: -0.667 local terms energy: -75.783001 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -13.389 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -185.957476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.957476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.826217 (E_RNA) where: Base-Base interactions energy: -128.860 where: short stacking energy: -52.658 Base-Backbone interact. energy: -0.112 local terms energy: -63.881702 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -12.623 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -165.577405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.577405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.569348 (E_RNA) where: Base-Base interactions energy: -110.176 where: short stacking energy: -42.441 Base-Backbone interact. energy: -0.250 local terms energy: -57.143842 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 1.992 (S_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: 312 Temperature: 1.285714 Total energy: -174.498434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.498434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.463080 (E_RNA) where: Base-Base interactions energy: -125.311 where: short stacking energy: -45.105 Base-Backbone interact. energy: -0.164 local terms energy: -52.105658 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -108.685866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.685866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.041224 (E_RNA) where: Base-Base interactions energy: -65.426 where: short stacking energy: -32.983 Base-Backbone interact. energy: -0.576 local terms energy: -52.039050 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -11.003 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -0.623 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -233.711348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.711348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.402674 (E_RNA) where: Base-Base interactions energy: -155.092 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.244 local terms energy: -80.086285 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -219.988907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.988907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.215332 (E_RNA) where: Base-Base interactions energy: -135.480 where: short stacking energy: -53.096 Base-Backbone interact. energy: -0.022 local terms energy: -84.713344 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -17.656 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -215.485557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.485557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.656256 (E_RNA) where: Base-Base interactions energy: -138.282 where: short stacking energy: -57.763 Base-Backbone interact. energy: -0.067 local terms energy: -77.332573 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.171 (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: 1 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -199.908901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.908901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.933254 (E_RNA) where: Base-Base interactions energy: -133.669 where: short stacking energy: -49.188 Base-Backbone interact. energy: -0.366 local terms energy: -67.466809 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -180.685457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.685457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.807708 (E_RNA) where: Base-Base interactions energy: -116.389 where: short stacking energy: -41.745 Base-Backbone interact. energy: -0.053 local terms energy: -67.801900 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 3.122 (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: 313 Temperature: 1.221429 Total energy: -165.256071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.256071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.361731 (E_RNA) where: Base-Base interactions energy: -110.288 where: short stacking energy: -48.567 Base-Backbone interact. energy: -0.586 local terms energy: -57.486841 where: bonds (distance) C4'-P energy: -8.654 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -12.451 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: 8 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -161.106568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.106568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.645141 (E_RNA) where: Base-Base interactions energy: -110.147 where: short stacking energy: -40.508 Base-Backbone interact. energy: -0.088 local terms energy: -52.581159 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -10.162 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -144.884631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.884631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.867777 (E_RNA) where: Base-Base interactions energy: -89.413 where: short stacking energy: -29.458 Base-Backbone interact. energy: -0.816 local terms energy: -58.804871 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -234.108728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.108728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.576350 (E_RNA) where: Base-Base interactions energy: -157.548 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.199 local terms energy: -78.100646 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -209.229841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.229841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.421483 (E_RNA) where: Base-Base interactions energy: -135.505 where: short stacking energy: -57.543 Base-Backbone interact. energy: -0.313 local terms energy: -73.602591 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -7.292 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -212.352902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.352902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.443357 (E_RNA) where: Base-Base interactions energy: -139.580 where: short stacking energy: -63.049 Base-Backbone interact. energy: -0.386 local terms energy: -73.824818 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -212.226076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.226076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.363546 (E_RNA) where: Base-Base interactions energy: -141.913 where: short stacking energy: -65.941 Base-Backbone interact. energy: -0.247 local terms energy: -70.890651 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -173.147914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.147914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.771569 (E_RNA) where: Base-Base interactions energy: -102.773 where: short stacking energy: -41.148 Base-Backbone interact. energy: -0.155 local terms energy: -74.844059 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -13.574 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -14.058 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -157.709971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.709971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.266611 (E_RNA) where: Base-Base interactions energy: -101.432 where: short stacking energy: -31.726 Base-Backbone interact. energy: -0.694 local terms energy: -60.141436 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -151.432394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.432394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.484917 (E_RNA) where: Base-Base interactions energy: -100.155 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.538 local terms energy: -58.114776 where: bonds (distance) C4'-P energy: -5.413 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -174.836524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.836524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.219849 (E_RNA) where: Base-Base interactions energy: -126.548 where: short stacking energy: -51.275 Base-Backbone interact. energy: -0.210 local terms energy: -50.968489 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: 0.257 tors. eta vs tors. theta energy: -11.710 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -232.570342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.570342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.764969 (E_RNA) where: Base-Base interactions energy: -155.135 where: short stacking energy: -62.335 Base-Backbone interact. energy: -0.297 local terms energy: -77.333021 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -19.093 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -216.315385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.315385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.829722 (E_RNA) where: Base-Base interactions energy: -137.257 where: short stacking energy: -47.642 Base-Backbone interact. energy: -0.178 local terms energy: -80.456181 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -211.850445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.850445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.156552 (E_RNA) where: Base-Base interactions energy: -137.203 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.534 local terms energy: -74.418801 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -208.458027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.458027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.850858 (E_RNA) where: Base-Base interactions energy: -132.677 where: short stacking energy: -58.373 Base-Backbone interact. energy: -0.228 local terms energy: -75.945743 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -16.315 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: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -199.000060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.000060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.359655 (E_RNA) where: Base-Base interactions energy: -134.624 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.129 local terms energy: -67.607216 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -178.131865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.131865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.970357 (E_RNA) where: Base-Base interactions energy: -110.662 where: short stacking energy: -45.664 Base-Backbone interact. energy: -0.345 local terms energy: -69.963260 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -136.907765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.907765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.096510 (E_RNA) where: Base-Base interactions energy: -87.067 where: short stacking energy: -28.711 Base-Backbone interact. energy: -0.385 local terms energy: -52.644493 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -3.903 tors. eta vs tors. theta energy: -8.626 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -190.283533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.283533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.677799 (E_RNA) where: Base-Base interactions energy: -124.735 where: short stacking energy: -41.689 Base-Backbone interact. energy: 0.824 local terms energy: -67.949759 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -8.015 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -240.872171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.872171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.993880 (E_RNA) where: Base-Base interactions energy: -150.642 where: short stacking energy: -62.265 Base-Backbone interact. energy: -0.249 local terms energy: -90.102662 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -217.361963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.361963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.650066 (E_RNA) where: Base-Base interactions energy: -144.913 where: short stacking energy: -57.144 Base-Backbone interact. energy: -0.358 local terms energy: -76.932251 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -201.875708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.875708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.384968 (E_RNA) where: Base-Base interactions energy: -135.027 where: short stacking energy: -56.261 Base-Backbone interact. energy: -0.832 local terms energy: -66.526087 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -11.211 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: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -201.658950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.658950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.984035 (E_RNA) where: Base-Base interactions energy: -138.577 where: short stacking energy: -52.033 Base-Backbone interact. energy: -0.618 local terms energy: -62.789288 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -9.495 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -188.086283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.086283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.483639 (E_RNA) where: Base-Base interactions energy: -125.520 where: short stacking energy: -46.029 Base-Backbone interact. energy: -0.322 local terms energy: -62.640841 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -184.529415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.529415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.250642 (E_RNA) where: Base-Base interactions energy: -122.975 where: short stacking energy: -51.697 Base-Backbone interact. energy: -0.033 local terms energy: -67.347978 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -5.166 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -189.436016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.436016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.861821 (E_RNA) where: Base-Base interactions energy: -140.232 where: short stacking energy: -55.605 Base-Backbone interact. energy: -0.108 local terms energy: -49.521517 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -13.917 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: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -125.855334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.855334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.385666 (E_RNA) where: Base-Base interactions energy: -75.798 where: short stacking energy: -23.126 Base-Backbone interact. energy: 0.638 local terms energy: -56.225088 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 5.530 (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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -244.581436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.581436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.817601 (E_RNA) where: Base-Base interactions energy: -163.117 where: short stacking energy: -72.521 Base-Backbone interact. energy: 0.918 local terms energy: -82.618242 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -18.136 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: 1 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -226.569718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.569718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.908657 (E_RNA) where: Base-Base interactions energy: -145.569 where: short stacking energy: -66.730 Base-Backbone interact. energy: -0.540 local terms energy: -81.732186 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -16.282 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -208.485330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.485330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.853628 (E_RNA) where: Base-Base interactions energy: -134.215 where: short stacking energy: -56.749 Base-Backbone interact. energy: -0.412 local terms energy: -74.226167 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -13.822 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -206.927279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.927279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.341300 (E_RNA) where: Base-Base interactions energy: -129.280 where: short stacking energy: -54.853 Base-Backbone interact. energy: -0.107 local terms energy: -77.954462 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -16.938 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: 2 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -179.478234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.478234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.630649 (E_RNA) where: Base-Base interactions energy: -116.989 where: short stacking energy: -44.309 Base-Backbone interact. energy: -0.435 local terms energy: -64.205776 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -200.139288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.139288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.246347 (E_RNA) where: Base-Base interactions energy: -139.554 where: short stacking energy: -51.564 Base-Backbone interact. energy: -0.041 local terms energy: -60.650483 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -9.823 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -155.135425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.135425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.690228 (E_RNA) where: Base-Base interactions energy: -108.019 where: short stacking energy: -36.107 Base-Backbone interact. energy: -0.124 local terms energy: -50.575529 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -123.176689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.176689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.065217 (E_RNA) where: Base-Base interactions energy: -79.628 where: short stacking energy: -33.335 Base-Backbone interact. energy: -0.310 local terms energy: -47.503136 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -242.261250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.261250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.593424 (E_RNA) where: Base-Base interactions energy: -160.569 where: short stacking energy: -69.121 Base-Backbone interact. energy: -0.224 local terms energy: -81.800662 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -215.282412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.282412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.436016 (E_RNA) where: Base-Base interactions energy: -145.573 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.575 local terms energy: -69.288082 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -13.989 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: 5 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -210.537363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.537363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.572567 (E_RNA) where: Base-Base interactions energy: -137.174 where: short stacking energy: -56.324 Base-Backbone interact. energy: -0.097 local terms energy: -73.301306 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -202.293388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.293388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.477526 (E_RNA) where: Base-Base interactions energy: -132.462 where: short stacking energy: -48.657 Base-Backbone interact. energy: -0.375 local terms energy: -69.640482 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -210.337483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.337483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.549419 (E_RNA) where: Base-Base interactions energy: -143.910 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.116 local terms energy: -67.129449 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -14.232 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -173.121048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.121048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.234300 (E_RNA) where: Base-Base interactions energy: -122.531 where: short stacking energy: -48.478 Base-Backbone interact. energy: -0.110 local terms energy: -51.593429 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -10.131 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: 7 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -122.771094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.771094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.662106 (E_RNA) where: Base-Base interactions energy: -87.117 where: short stacking energy: -32.727 Base-Backbone interact. energy: -0.261 local terms energy: -44.617548 where: bonds (distance) C4'-P energy: -6.126 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -11.702 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -129.265586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.265586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.166025 (E_RNA) where: Base-Base interactions energy: -82.519 where: short stacking energy: -36.808 Base-Backbone interact. energy: 0.562 local terms energy: -54.731264 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -239.695808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.695808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.101569 (E_RNA) where: Base-Base interactions energy: -157.980 where: short stacking energy: -66.928 Base-Backbone interact. energy: 0.245 local terms energy: -82.366807 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -220.229358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.229358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.311748 (E_RNA) where: Base-Base interactions energy: -151.090 where: short stacking energy: -64.651 Base-Backbone interact. energy: -0.469 local terms energy: -71.397398 where: bonds (distance) C4'-P energy: -12.209 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -12.350 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -208.011514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.011514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.707029 (E_RNA) where: Base-Base interactions energy: -138.575 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.174 local terms energy: -69.979593 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -201.262536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.262536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.541299 (E_RNA) where: Base-Base interactions energy: -133.513 where: short stacking energy: -53.611 Base-Backbone interact. energy: 0.116 local terms energy: -70.106227 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -11.693 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -12.943 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -195.874551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.874551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.368159 (E_RNA) where: Base-Base interactions energy: -128.542 where: short stacking energy: -52.217 Base-Backbone interact. energy: -0.421 local terms energy: -68.404597 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -164.488455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.488455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.060632 (E_RNA) where: Base-Base interactions energy: -110.196 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.073 local terms energy: -63.791339 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -170.123455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.123455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.730759 (E_RNA) where: Base-Base interactions energy: -113.665 where: short stacking energy: -48.242 Base-Backbone interact. energy: -0.091 local terms energy: -57.975221 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -173.660407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.660407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.826793 (E_RNA) where: Base-Base interactions energy: -117.475 where: short stacking energy: -49.130 Base-Backbone interact. energy: 0.443 local terms energy: -62.199037 where: bonds (distance) C4'-P energy: -10.078 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -234.415464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.415464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.680192 (E_RNA) where: Base-Base interactions energy: -150.776 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.257 local terms energy: -83.647186 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -213.912609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.912609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.006384 (E_RNA) where: Base-Base interactions energy: -141.081 where: short stacking energy: -54.864 Base-Backbone interact. energy: 1.916 local terms energy: -75.791125 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -227.451150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.451150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.767916 (E_RNA) where: Base-Base interactions energy: -150.725 where: short stacking energy: -61.121 Base-Backbone interact. energy: -0.506 local terms energy: -76.536857 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -184.213010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.213010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.725876 (E_RNA) where: Base-Base interactions energy: -122.591 where: short stacking energy: -42.606 Base-Backbone interact. energy: 1.141 local terms energy: -65.324352 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -164.306473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.306473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.901217 (E_RNA) where: Base-Base interactions energy: -104.294 where: short stacking energy: -47.394 Base-Backbone interact. energy: -0.174 local terms energy: -69.433425 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -9.460 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: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -203.807266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.807266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.977404 (E_RNA) where: Base-Base interactions energy: -140.074 where: short stacking energy: -60.884 Base-Backbone interact. energy: -0.590 local terms energy: -63.312729 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -14.792 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: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -163.641083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.641083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.621351 (E_RNA) where: Base-Base interactions energy: -111.368 where: short stacking energy: -42.815 Base-Backbone interact. energy: -0.021 local terms energy: -56.232284 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -155.368373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.368373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.295493 (E_RNA) where: Base-Base interactions energy: -101.796 where: short stacking energy: -37.114 Base-Backbone interact. energy: -0.303 local terms energy: -57.196394 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -7.415 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -5.909 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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -235.385871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.385871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.695135 (E_RNA) where: Base-Base interactions energy: -151.238 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.222 local terms energy: -84.234841 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -231.126559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.126559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.355694 (E_RNA) where: Base-Base interactions energy: -145.529 where: short stacking energy: -61.796 Base-Backbone interact. energy: -0.633 local terms energy: -85.193483 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -18.132 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: 1 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -210.366051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.366051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.468264 (E_RNA) where: Base-Base interactions energy: -139.436 where: short stacking energy: -54.441 Base-Backbone interact. energy: -0.594 local terms energy: -75.687652 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -207.750059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.750059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.208853 (E_RNA) where: Base-Base interactions energy: -141.845 where: short stacking energy: -59.749 Base-Backbone interact. energy: -0.092 local terms energy: -66.271401 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -12.232 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -171.268278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.268278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.790647 (E_RNA) where: Base-Base interactions energy: -113.677 where: short stacking energy: -50.434 Base-Backbone interact. energy: -0.150 local terms energy: -61.963591 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -14.893 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -159.959432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.959432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.694381 (E_RNA) where: Base-Base interactions energy: -97.946 where: short stacking energy: -41.337 Base-Backbone interact. energy: 0.420 local terms energy: -68.168777 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -12.026 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -184.149255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.149255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.977733 (E_RNA) where: Base-Base interactions energy: -123.640 where: short stacking energy: -42.856 Base-Backbone interact. energy: -1.041 local terms energy: -60.696398 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -140.194771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.194771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.116077 (E_RNA) where: Base-Base interactions energy: -99.872 where: short stacking energy: -25.269 Base-Backbone interact. energy: -0.161 local terms energy: -42.205939 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -6.305 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -231.936145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.936145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.170940 (E_RNA) where: Base-Base interactions energy: -153.452 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.540 local terms energy: -78.179094 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -17.971 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -233.207116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.207116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.292423 (E_RNA) where: Base-Base interactions energy: -152.099 where: short stacking energy: -63.842 Base-Backbone interact. energy: -0.345 local terms energy: -80.847937 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -212.055499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.055499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.475421 (E_RNA) where: Base-Base interactions energy: -145.799 where: short stacking energy: -60.782 Base-Backbone interact. energy: -0.431 local terms energy: -69.156985 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -198.788595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.788595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.898018 (E_RNA) where: Base-Base interactions energy: -134.150 where: short stacking energy: -52.484 Base-Backbone interact. energy: -0.012 local terms energy: -64.736247 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -15.075 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: 6 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -141.859359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.859359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.726031 (E_RNA) where: Base-Base interactions energy: -81.561 where: short stacking energy: -31.091 Base-Backbone interact. energy: -0.035 local terms energy: -65.267683 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -159.743873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.743873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.860083 (E_RNA) where: Base-Base interactions energy: -110.781 where: short stacking energy: -44.666 Base-Backbone interact. energy: -0.241 local terms energy: -50.837773 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -9.581 flat angles P-C4'-P energy: -1.766 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -188.551834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.551834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.525824 (E_RNA) where: Base-Base interactions energy: -126.228 where: short stacking energy: -43.866 Base-Backbone interact. energy: -0.641 local terms energy: -62.656558 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -10.475 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -113.531697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.531697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.440205 (E_RNA) where: Base-Base interactions energy: -72.055 where: short stacking energy: -26.046 Base-Backbone interact. energy: -0.655 local terms energy: -45.730710 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -229.605009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.605009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.663944 (E_RNA) where: Base-Base interactions energy: -150.827 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.636 local terms energy: -78.200953 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -17.544 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: 323 Temperature: 0.964286 Total energy: -215.649873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.649873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.883020 (E_RNA) where: Base-Base interactions energy: -139.143 where: short stacking energy: -55.467 Base-Backbone interact. energy: -0.483 local terms energy: -77.295243 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -219.341692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.341692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.465913 (E_RNA) where: Base-Base interactions energy: -147.167 where: short stacking energy: -61.769 Base-Backbone interact. energy: -0.251 local terms energy: -72.047822 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -10.064 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -203.979534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.979534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.359281 (E_RNA) where: Base-Base interactions energy: -133.990 where: short stacking energy: -56.677 Base-Backbone interact. energy: -0.067 local terms energy: -71.468952 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -161.127353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.127353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.513692 (E_RNA) where: Base-Base interactions energy: -103.374 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.711 local terms energy: -59.588489 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -202.664038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.664038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.039547 (E_RNA) where: Base-Base interactions energy: -128.533 where: short stacking energy: -57.451 Base-Backbone interact. energy: -0.431 local terms energy: -74.075262 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -129.062377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.062377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.390844 (E_RNA) where: Base-Base interactions energy: -80.582 where: short stacking energy: -35.900 Base-Backbone interact. energy: 0.751 local terms energy: -52.559891 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -3.497 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -111.785346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.785346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.878408 (E_RNA) where: Base-Base interactions energy: -75.276 where: short stacking energy: -35.522 Base-Backbone interact. energy: 1.132 local terms energy: -48.734131 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 11.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -227.621981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.621981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.976390 (E_RNA) where: Base-Base interactions energy: -149.282 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.327 local terms energy: -78.366950 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -16.436 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: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -220.039826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.039826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.286872 (E_RNA) where: Base-Base interactions energy: -142.079 where: short stacking energy: -56.971 Base-Backbone interact. energy: -0.910 local terms energy: -78.238758 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -217.558782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.558782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.899974 (E_RNA) where: Base-Base interactions energy: -137.962 where: short stacking energy: -62.051 Base-Backbone interact. energy: -0.405 local terms energy: -79.532894 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -17.295 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: 8 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -202.341039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.341039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.757357 (E_RNA) where: Base-Base interactions energy: -128.773 where: short stacking energy: -52.349 Base-Backbone interact. energy: -0.018 local terms energy: -75.866645 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.416 (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: 324 Temperature: 1.157143 Total energy: -200.777132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.777132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.135913 (E_RNA) where: Base-Base interactions energy: -144.133 where: short stacking energy: -59.431 Base-Backbone interact. energy: -0.501 local terms energy: -56.501970 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -10.369 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: 6 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -157.650540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.650540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.383481 (E_RNA) where: Base-Base interactions energy: -101.104 where: short stacking energy: -36.998 Base-Backbone interact. energy: -0.720 local terms energy: -58.204704 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -115.141054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.141054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.879740 (E_RNA) where: Base-Base interactions energy: -79.418 where: short stacking energy: -29.851 Base-Backbone interact. energy: -1.582 local terms energy: -45.879649 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -6.182 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 11.739 (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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -141.325840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.325840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.559219 (E_RNA) where: Base-Base interactions energy: -88.188 where: short stacking energy: -39.308 Base-Backbone interact. energy: -0.256 local terms energy: -56.114860 where: bonds (distance) C4'-P energy: -8.638 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -233.733225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.733225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.954687 (E_RNA) where: Base-Base interactions energy: -152.448 where: short stacking energy: -70.127 Base-Backbone interact. energy: -0.622 local terms energy: -80.884521 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -218.284763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.284763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.725179 (E_RNA) where: Base-Base interactions energy: -143.268 where: short stacking energy: -58.637 Base-Backbone interact. energy: -0.365 local terms energy: -75.092547 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -18.106 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: 1 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -211.603247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.603247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.280169 (E_RNA) where: Base-Base interactions energy: -140.101 where: short stacking energy: -50.704 Base-Backbone interact. energy: -0.810 local terms energy: -71.868203 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -205.416412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.416412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.799015 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -53.194 Base-Backbone interact. energy: -0.920 local terms energy: -69.156194 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -192.625959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.625959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.753553 (E_RNA) where: Base-Base interactions energy: -126.233 where: short stacking energy: -50.301 Base-Backbone interact. energy: -0.099 local terms energy: -71.643867 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -150.348098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.348098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.500768 (E_RNA) where: Base-Base interactions energy: -101.869 where: short stacking energy: -30.727 Base-Backbone interact. energy: -0.351 local terms energy: -56.280638 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -0.639 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: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -150.153249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.153249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.400949 (E_RNA) where: Base-Base interactions energy: -97.646 where: short stacking energy: -35.504 Base-Backbone interact. energy: -0.196 local terms energy: -57.730677 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -153.396465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.396465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.137188 (E_RNA) where: Base-Base interactions energy: -95.560 where: short stacking energy: -36.307 Base-Backbone interact. energy: -0.008 local terms energy: -60.667558 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -218.291971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.291971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.214007 (E_RNA) where: Base-Base interactions energy: -135.622 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.496 local terms energy: -84.095959 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -223.568088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.568088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.086543 (E_RNA) where: Base-Base interactions energy: -147.393 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.161 local terms energy: -76.532872 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -216.708318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.708318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.486997 (E_RNA) where: Base-Base interactions energy: -142.779 where: short stacking energy: -59.849 Base-Backbone interact. energy: 0.331 local terms energy: -75.039610 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -203.603746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.603746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.926082 (E_RNA) where: Base-Base interactions energy: -129.595 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.528 local terms energy: -73.802411 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -14.228 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -204.594321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.594321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.738165 (E_RNA) where: Base-Base interactions energy: -132.032 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.019 local terms energy: -72.946392 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.144 (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: 2 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -111.984285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.984285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.361953 (E_RNA) where: Base-Base interactions energy: -79.706 where: short stacking energy: -26.805 Base-Backbone interact. energy: 0.460 local terms energy: -41.909769 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -9.117 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: 0.392 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -144.964451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.964451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.226538 (E_RNA) where: Base-Base interactions energy: -102.478 where: short stacking energy: -48.963 Base-Backbone interact. energy: -0.320 local terms energy: -46.963196 where: bonds (distance) C4'-P energy: -8.802 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -5.114 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -127.639281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.639281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.665087 (E_RNA) where: Base-Base interactions energy: -82.150 where: short stacking energy: -31.221 Base-Backbone interact. energy: -0.312 local terms energy: -51.203547 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 6.026 (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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -220.453594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.453594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.364028 (E_RNA) where: Base-Base interactions energy: -140.500 where: short stacking energy: -56.223 Base-Backbone interact. energy: -0.380 local terms energy: -80.484602 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -17.322 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -223.531490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.531490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.049178 (E_RNA) where: Base-Base interactions energy: -144.619 where: short stacking energy: -61.113 Base-Backbone interact. energy: 2.875 local terms energy: -82.305385 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -220.947568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.947568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.104492 (E_RNA) where: Base-Base interactions energy: -145.510 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.160 local terms energy: -75.434067 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -213.993397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.993397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.689046 (E_RNA) where: Base-Base interactions energy: -144.176 where: short stacking energy: -67.595 Base-Backbone interact. energy: -0.116 local terms energy: -70.397332 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -227.614112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.614112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.664978 (E_RNA) where: Base-Base interactions energy: -149.187 where: short stacking energy: -65.332 Base-Backbone interact. energy: 0.016 local terms energy: -79.129143 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -131.940202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.940202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.014851 (E_RNA) where: Base-Base interactions energy: -88.508 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.039 local terms energy: -55.495190 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 12.075 (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: 7 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -136.811795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.811795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.469953 (E_RNA) where: Base-Base interactions energy: -89.095 where: short stacking energy: -35.191 Base-Backbone interact. energy: -0.500 local terms energy: -51.874525 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -3.891 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 4.658 (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: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -133.437249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.437249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.733268 (E_RNA) where: Base-Base interactions energy: -83.329 where: short stacking energy: -28.839 Base-Backbone interact. energy: -0.636 local terms energy: -54.768070 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -234.186663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.186663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.339302 (E_RNA) where: Base-Base interactions energy: -152.863 where: short stacking energy: -65.708 Base-Backbone interact. energy: -0.334 local terms energy: -81.142305 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -15.001 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: 4 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -219.465834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.465834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.239674 (E_RNA) where: Base-Base interactions energy: -141.322 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.391 local terms energy: -78.526521 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -16.482 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: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -217.196694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.196694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.595830 (E_RNA) where: Base-Base interactions energy: -152.021 where: short stacking energy: -58.504 Base-Backbone interact. energy: -0.599 local terms energy: -65.496106 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -4.818 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -227.041085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.041085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.078487 (E_RNA) where: Base-Base interactions energy: -145.325 where: short stacking energy: -63.305 Base-Backbone interact. energy: 0.289 local terms energy: -82.042935 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -21.182 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -196.868508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.868508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.252815 (E_RNA) where: Base-Base interactions energy: -136.775 where: short stacking energy: -52.986 Base-Backbone interact. energy: -0.899 local terms energy: -61.483220 where: bonds (distance) C4'-P energy: -8.765 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -13.377 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -126.582260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.582260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.584206 (E_RNA) where: Base-Base interactions energy: -85.905 where: short stacking energy: -33.472 Base-Backbone interact. energy: -1.084 local terms energy: -45.594242 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -2.462 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -151.411652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.411652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.694732 (E_RNA) where: Base-Base interactions energy: -92.131 where: short stacking energy: -42.331 Base-Backbone interact. energy: -0.858 local terms energy: -62.706034 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -131.630482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.630482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.718928 (E_RNA) where: Base-Base interactions energy: -89.917 where: short stacking energy: -32.913 Base-Backbone interact. energy: 0.078 local terms energy: -46.890944 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -9.350 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -235.814216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.814216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.902104 (E_RNA) where: Base-Base interactions energy: -153.414 where: short stacking energy: -67.005 Base-Backbone interact. energy: -0.282 local terms energy: -82.206078 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -219.311068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.311068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.270279 (E_RNA) where: Base-Base interactions energy: -150.577 where: short stacking energy: -64.803 Base-Backbone interact. energy: -0.775 local terms energy: -69.279011 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -229.642134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.642134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.854547 (E_RNA) where: Base-Base interactions energy: -148.901 where: short stacking energy: -63.270 Base-Backbone interact. energy: -0.177 local terms energy: -80.776207 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -220.388958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.388958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.926575 (E_RNA) where: Base-Base interactions energy: -144.531 where: short stacking energy: -61.925 Base-Backbone interact. energy: -0.197 local terms energy: -76.406768 where: bonds (distance) C4'-P energy: -11.326 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -195.402990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.402990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.264563 (E_RNA) where: Base-Base interactions energy: -128.515 where: short stacking energy: -54.142 Base-Backbone interact. energy: -1.097 local terms energy: -67.468389 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -153.157389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.157389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.793394 (E_RNA) where: Base-Base interactions energy: -96.920 where: short stacking energy: -37.539 Base-Backbone interact. energy: 2.244 local terms energy: -60.116732 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -131.106704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.106704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.301834 (E_RNA) where: Base-Base interactions energy: -94.602 where: short stacking energy: -25.541 Base-Backbone interact. energy: -0.423 local terms energy: -43.276633 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -3.665 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -1.278 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -123.793380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.793380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.994491 (E_RNA) where: Base-Base interactions energy: -72.196 where: short stacking energy: -27.735 Base-Backbone interact. energy: -0.516 local terms energy: -59.420927 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 8.201 (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: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -228.602468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.602468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.780345 (E_RNA) where: Base-Base interactions energy: -151.583 where: short stacking energy: -65.847 Base-Backbone interact. energy: -0.114 local terms energy: -77.083621 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -16.841 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: 5 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -214.085696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.085696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.393294 (E_RNA) where: Base-Base interactions energy: -138.253 where: short stacking energy: -54.777 Base-Backbone interact. energy: -0.676 local terms energy: -75.662167 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -230.744389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.744389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.316179 (E_RNA) where: Base-Base interactions energy: -151.117 where: short stacking energy: -68.474 Base-Backbone interact. energy: 0.531 local terms energy: -80.730288 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -214.475311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.475311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.680015 (E_RNA) where: Base-Base interactions energy: -145.719 where: short stacking energy: -62.126 Base-Backbone interact. energy: -0.341 local terms energy: -68.725758 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -12.797 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -196.519188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.519188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.918332 (E_RNA) where: Base-Base interactions energy: -128.086 where: short stacking energy: -50.489 Base-Backbone interact. energy: -0.920 local terms energy: -67.912642 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -15.707 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: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -165.448416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.448416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.905462 (E_RNA) where: Base-Base interactions energy: -109.328 where: short stacking energy: -40.801 Base-Backbone interact. energy: -1.223 local terms energy: -57.353690 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -7.645 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: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -122.087596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.087596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.010362 (E_RNA) where: Base-Base interactions energy: -79.915 where: short stacking energy: -27.794 Base-Backbone interact. energy: 0.866 local terms energy: -45.961898 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: 1.412 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: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -120.132049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.132049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.180148 (E_RNA) where: Base-Base interactions energy: -74.614 where: short stacking energy: -29.803 Base-Backbone interact. energy: -0.388 local terms energy: -51.232673 where: bonds (distance) C4'-P energy: -4.644 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -240.919801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.919801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.045928 (E_RNA) where: Base-Base interactions energy: -159.862 where: short stacking energy: -69.083 Base-Backbone interact. energy: -0.326 local terms energy: -80.857653 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -227.219406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.219406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.338147 (E_RNA) where: Base-Base interactions energy: -152.662 where: short stacking energy: -55.378 Base-Backbone interact. energy: 0.042 local terms energy: -74.717618 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -212.464077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.464077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.488176 (E_RNA) where: Base-Base interactions energy: -149.445 where: short stacking energy: -57.358 Base-Backbone interact. energy: -0.896 local terms energy: -62.347902 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -195.082385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.082385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.335084 (E_RNA) where: Base-Base interactions energy: -134.337 where: short stacking energy: -47.315 Base-Backbone interact. energy: -0.529 local terms energy: -60.829761 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -202.251944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.251944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.210319 (E_RNA) where: Base-Base interactions energy: -140.166 where: short stacking energy: -52.779 Base-Backbone interact. energy: -0.100 local terms energy: -66.069014 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -13.020 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -150.950444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.950444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.889118 (E_RNA) where: Base-Base interactions energy: -93.602 where: short stacking energy: -33.039 Base-Backbone interact. energy: -0.652 local terms energy: -59.635005 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -138.022872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.022872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.572359 (E_RNA) where: Base-Base interactions energy: -86.645 where: short stacking energy: -31.266 Base-Backbone interact. energy: -0.626 local terms energy: -57.301215 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -134.939623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.939623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.614652 (E_RNA) where: Base-Base interactions energy: -87.100 where: short stacking energy: -31.294 Base-Backbone interact. energy: -0.300 local terms energy: -52.321927 where: bonds (distance) C4'-P energy: -12.060 bonds (distance) P-C4' energy: -12.465 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -228.454400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.454400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.798082 (E_RNA) where: Base-Base interactions energy: -147.366 where: short stacking energy: -56.182 Base-Backbone interact. energy: -0.717 local terms energy: -80.715482 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -13.578 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: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -228.386841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.386841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.831304 (E_RNA) where: Base-Base interactions energy: -148.226 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.404 local terms energy: -80.233190 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.444 (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: 332 Temperature: 1.028571 Total energy: -192.989912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.989912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.652229 (E_RNA) where: Base-Base interactions energy: -129.347 where: short stacking energy: -47.361 Base-Backbone interact. energy: -0.686 local terms energy: -64.530450 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -212.933840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.933840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.309789 (E_RNA) where: Base-Base interactions energy: -140.583 where: short stacking energy: -60.985 Base-Backbone interact. energy: -0.228 local terms energy: -73.157717 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -199.666020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.666020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.463983 (E_RNA) where: Base-Base interactions energy: -126.893 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.059 local terms energy: -77.429983 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.918 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -165.681307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.681307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.681091 (E_RNA) where: Base-Base interactions energy: -100.502 where: short stacking energy: -42.135 Base-Backbone interact. energy: -0.667 local terms energy: -65.511751 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -142.951387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.951387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.284645 (E_RNA) where: Base-Base interactions energy: -96.701 where: short stacking energy: -29.903 Base-Backbone interact. energy: -1.087 local terms energy: -49.787656 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -5.807 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -109.936644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.936644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.793998 (E_RNA) where: Base-Base interactions energy: -69.204 where: short stacking energy: -23.820 Base-Backbone interact. energy: -0.498 local terms energy: -52.092211 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 11.857 (S_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: 333 Temperature: 0.900000 Total energy: -228.705242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.705242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.918602 (E_RNA) where: Base-Base interactions energy: -159.324 where: short stacking energy: -62.571 Base-Backbone interact. energy: -0.470 local terms energy: -69.124354 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -14.022 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: 3 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -229.944036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.944036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.053918 (E_RNA) where: Base-Base interactions energy: -151.653 where: short stacking energy: -65.511 Base-Backbone interact. energy: -0.370 local terms energy: -78.030432 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -18.486 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -186.609248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.609248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.861028 (E_RNA) where: Base-Base interactions energy: -132.664 where: short stacking energy: -45.955 Base-Backbone interact. energy: -0.843 local terms energy: -54.061631 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -228.300640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.300640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.319805 (E_RNA) where: Base-Base interactions energy: -155.842 where: short stacking energy: -67.159 Base-Backbone interact. energy: -0.111 local terms energy: -75.650813 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -9.822 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -210.947009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.947009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.983737 (E_RNA) where: Base-Base interactions energy: -143.207 where: short stacking energy: -58.341 Base-Backbone interact. energy: -0.400 local terms energy: -68.432606 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -11.780 Dist. restrs. and SS energy: 0.037 (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: 6 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -135.956575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.956575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.407102 (E_RNA) where: Base-Base interactions energy: -93.112 where: short stacking energy: -36.736 Base-Backbone interact. energy: -0.153 local terms energy: -52.809922 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.583 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 9.451 (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: 2 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -156.282093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.282093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.983281 (E_RNA) where: Base-Base interactions energy: -101.055 where: short stacking energy: -35.883 Base-Backbone interact. energy: -0.424 local terms energy: -55.504479 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -135.476932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.476932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.165844 (E_RNA) where: Base-Base interactions energy: -87.724 where: short stacking energy: -34.824 Base-Backbone interact. energy: -0.032 local terms energy: -55.410124 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.245 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -9.961 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -238.843413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.843413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.952807 (E_RNA) where: Base-Base interactions energy: -154.981 where: short stacking energy: -67.322 Base-Backbone interact. energy: -0.151 local terms energy: -83.820004 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -222.258297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.258297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.440485 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -62.509 Base-Backbone interact. energy: -0.445 local terms energy: -76.646937 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -223.512942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.512942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.624882 (E_RNA) where: Base-Base interactions energy: -144.370 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.194 local terms energy: -79.474868 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -189.122400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.122400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.734908 (E_RNA) where: Base-Base interactions energy: -125.611 where: short stacking energy: -50.229 Base-Backbone interact. energy: 0.789 local terms energy: -65.036516 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -10.969 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -199.617312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.617312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.661169 (E_RNA) where: Base-Base interactions energy: -137.434 where: short stacking energy: -56.116 Base-Backbone interact. energy: 1.079 local terms energy: -63.307105 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -146.612490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.612490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.922993 (E_RNA) where: Base-Base interactions energy: -95.475 where: short stacking energy: -22.852 Base-Backbone interact. energy: 0.073 local terms energy: -55.403905 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -9.936 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -170.732900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.732900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.541549 (E_RNA) where: Base-Base interactions energy: -119.752 where: short stacking energy: -46.142 Base-Backbone interact. energy: -0.817 local terms energy: -50.971919 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -141.667829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.667829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.736024 (E_RNA) where: Base-Base interactions energy: -94.062 where: short stacking energy: -35.005 Base-Backbone interact. energy: 1.345 local terms energy: -56.019370 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 7.068 (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: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -235.114707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.114707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.415191 (E_RNA) where: Base-Base interactions energy: -156.051 where: short stacking energy: -63.527 Base-Backbone interact. energy: -0.426 local terms energy: -79.617446 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -241.249375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.249375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.905922 (E_RNA) where: Base-Base interactions energy: -158.161 where: short stacking energy: -79.566 Base-Backbone interact. energy: -0.302 local terms energy: -84.583992 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -12.848 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.657 (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: 4 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -224.698103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.698103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.283407 (E_RNA) where: Base-Base interactions energy: -146.524 where: short stacking energy: -64.016 Base-Backbone interact. energy: 0.609 local terms energy: -79.368283 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -178.369518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.369518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.688963 (E_RNA) where: Base-Base interactions energy: -122.115 where: short stacking energy: -44.991 Base-Backbone interact. energy: -0.727 local terms energy: -57.411541 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -9.946 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -191.979120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.979120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.433696 (E_RNA) where: Base-Base interactions energy: -127.530 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.506 local terms energy: -64.527518 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.455 (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: 6 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -145.732043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.732043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.182150 (E_RNA) where: Base-Base interactions energy: -94.409 where: short stacking energy: -32.226 Base-Backbone interact. energy: -0.582 local terms energy: -57.943743 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -168.581149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.581149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.436496 (E_RNA) where: Base-Base interactions energy: -118.394 where: short stacking energy: -50.258 Base-Backbone interact. energy: -0.449 local terms energy: -51.593597 where: bonds (distance) C4'-P energy: -2.284 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -129.379069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.379069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.232059 (E_RNA) where: Base-Base interactions energy: -70.907 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.339 local terms energy: -62.986037 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 4.853 (S_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: 336 Temperature: 0.900000 Total energy: -237.481850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.481850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.485502 (E_RNA) where: Base-Base interactions energy: -157.190 where: short stacking energy: -74.976 Base-Backbone interact. energy: -0.238 local terms energy: -80.147682 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -223.613134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.613134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.093998 (E_RNA) where: Base-Base interactions energy: -146.964 where: short stacking energy: -70.030 Base-Backbone interact. energy: -0.417 local terms energy: -77.035757 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -236.597295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.597295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.680802 (E_RNA) where: Base-Base interactions energy: -151.389 where: short stacking energy: -67.822 Base-Backbone interact. energy: -0.224 local terms energy: -85.068309 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -193.205643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.205643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.532345 (E_RNA) where: Base-Base interactions energy: -127.400 where: short stacking energy: -49.142 Base-Backbone interact. energy: -0.492 local terms energy: -66.406166 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -188.278826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.278826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.265188 (E_RNA) where: Base-Base interactions energy: -127.042 where: short stacking energy: -49.132 Base-Backbone interact. energy: 0.649 local terms energy: -62.873166 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -10.945 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -162.737640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.737640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.540547 (E_RNA) where: Base-Base interactions energy: -104.653 where: short stacking energy: -42.519 Base-Backbone interact. energy: -0.122 local terms energy: -61.766090 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -166.831175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.831175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.381618 (E_RNA) where: Base-Base interactions energy: -97.184 where: short stacking energy: -38.485 Base-Backbone interact. energy: -0.192 local terms energy: -71.006142 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 1.550 (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: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -105.460263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.460263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.940685 (E_RNA) where: Base-Base interactions energy: -66.011 where: short stacking energy: -22.925 Base-Backbone interact. energy: 0.965 local terms energy: -44.894837 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -243.906317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.906317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.998623 (E_RNA) where: Base-Base interactions energy: -161.690 where: short stacking energy: -71.801 Base-Backbone interact. energy: -0.167 local terms energy: -84.182150 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -234.572886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.572886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.919973 (E_RNA) where: Base-Base interactions energy: -150.839 where: short stacking energy: -65.728 Base-Backbone interact. energy: -0.255 local terms energy: -83.826090 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -214.963908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.963908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.103288 (E_RNA) where: Base-Base interactions energy: -139.662 where: short stacking energy: -55.554 Base-Backbone interact. energy: -0.382 local terms energy: -75.058936 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -208.005600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.005600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.634513 (E_RNA) where: Base-Base interactions energy: -136.183 where: short stacking energy: -55.769 Base-Backbone interact. energy: 0.740 local terms energy: -73.191566 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -13.845 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -189.736281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.736281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.877152 (E_RNA) where: Base-Base interactions energy: -141.014 where: short stacking energy: -55.507 Base-Backbone interact. energy: 0.269 local terms energy: -51.433977 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -180.188874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.188874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.380505 (E_RNA) where: Base-Base interactions energy: -116.785 where: short stacking energy: -46.906 Base-Backbone interact. energy: 1.075 local terms energy: -66.460287 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -172.461522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.461522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.558512 (E_RNA) where: Base-Base interactions energy: -115.514 where: short stacking energy: -40.011 Base-Backbone interact. energy: -0.476 local terms energy: -61.569113 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -116.003328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.003328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.547058 (E_RNA) where: Base-Base interactions energy: -72.239 where: short stacking energy: -22.629 Base-Backbone interact. energy: -1.445 local terms energy: -52.862306 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 10.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -240.332691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.332691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.643930 (E_RNA) where: Base-Base interactions energy: -159.860 where: short stacking energy: -73.626 Base-Backbone interact. energy: -0.099 local terms energy: -85.263114 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -214.618779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.618779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.943150 (E_RNA) where: Base-Base interactions energy: -146.686 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.208 local terms energy: -68.049412 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -230.768496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.768496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.800939 (E_RNA) where: Base-Base interactions energy: -155.059 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.188 local terms energy: -76.715776 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -17.195 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -196.865414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.865414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.432197 (E_RNA) where: Base-Base interactions energy: -133.373 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.726 local terms energy: -63.333641 where: bonds (distance) C4'-P energy: -13.389 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -10.691 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -187.966693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.966693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.528012 (E_RNA) where: Base-Base interactions energy: -125.181 where: short stacking energy: -48.142 Base-Backbone interact. energy: -0.680 local terms energy: -66.071338 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.404 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -182.280469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.280469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.717162 (E_RNA) where: Base-Base interactions energy: -126.870 where: short stacking energy: -47.402 Base-Backbone interact. energy: -0.223 local terms energy: -55.623895 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -150.015191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.015191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.564194 (E_RNA) where: Base-Base interactions energy: -90.882 where: short stacking energy: -34.900 Base-Backbone interact. energy: -0.369 local terms energy: -64.312840 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -102.983589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.983589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.707862 (E_RNA) where: Base-Base interactions energy: -59.023 where: short stacking energy: -22.419 Base-Backbone interact. energy: -0.646 local terms energy: -55.039370 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 11.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -254.336715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.336715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.757688 (E_RNA) where: Base-Base interactions energy: -162.468 where: short stacking energy: -74.404 Base-Backbone interact. energy: -0.284 local terms energy: -93.496785 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -230.502524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.502524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.365228 (E_RNA) where: Base-Base interactions energy: -150.617 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.264 local terms energy: -80.483575 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -223.886690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.886690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.160859 (E_RNA) where: Base-Base interactions energy: -143.309 where: short stacking energy: -61.860 Base-Backbone interact. energy: -1.004 local terms energy: -79.848586 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -14.584 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -200.738990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.738990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.443723 (E_RNA) where: Base-Base interactions energy: -145.461 where: short stacking energy: -58.562 Base-Backbone interact. energy: -0.498 local terms energy: -55.485155 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -4.437 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -15.615 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -176.468166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.468166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.045033 (E_RNA) where: Base-Base interactions energy: -118.700 where: short stacking energy: -40.171 Base-Backbone interact. energy: -0.598 local terms energy: -57.858116 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -11.689 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.577 (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: 6 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -153.540529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.540529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.168013 (E_RNA) where: Base-Base interactions energy: -95.805 where: short stacking energy: -43.704 Base-Backbone interact. energy: -0.388 local terms energy: -67.974935 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 10.627 (S_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: 339 Temperature: 1.285714 Total energy: -149.712744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.712744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.746005 (E_RNA) where: Base-Base interactions energy: -100.197 where: short stacking energy: -44.126 Base-Backbone interact. energy: -0.376 local terms energy: -53.329341 where: bonds (distance) C4'-P energy: -9.268 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 4.033 (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: 339 Temperature: 1.350000 Total energy: -122.953490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.953490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.506085 (E_RNA) where: Base-Base interactions energy: -81.089 where: short stacking energy: -25.744 Base-Backbone interact. energy: -0.734 local terms energy: -44.683074 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -10.375 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -228.829533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.829533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.976802 (E_RNA) where: Base-Base interactions energy: -143.175 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.218 local terms energy: -85.816643 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -243.440015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.440015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.737974 (E_RNA) where: Base-Base interactions energy: -162.493 where: short stacking energy: -77.578 Base-Backbone interact. energy: -0.199 local terms energy: -83.445435 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -221.808828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.808828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.686926 (E_RNA) where: Base-Base interactions energy: -144.174 where: short stacking energy: -58.364 Base-Backbone interact. energy: -0.368 local terms energy: -78.144919 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -16.560 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -190.615678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.615678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.517536 (E_RNA) where: Base-Base interactions energy: -129.878 where: short stacking energy: -52.347 Base-Backbone interact. energy: -0.650 local terms energy: -60.990160 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -13.512 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -188.743281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.743281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.899504 (E_RNA) where: Base-Base interactions energy: -131.901 where: short stacking energy: -50.609 Base-Backbone interact. energy: -0.915 local terms energy: -59.188714 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -155.814079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.814079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.615177 (E_RNA) where: Base-Base interactions energy: -97.745 where: short stacking energy: -36.839 Base-Backbone interact. energy: -0.371 local terms energy: -63.064611 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -8.587 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -109.218281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.218281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.247444 (E_RNA) where: Base-Base interactions energy: -57.161 where: short stacking energy: -20.727 Base-Backbone interact. energy: -2.002 local terms energy: -57.083965 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -2.259 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -162.908087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.908087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.483570 (E_RNA) where: Base-Base interactions energy: -110.591 where: short stacking energy: -36.929 Base-Backbone interact. energy: -0.117 local terms energy: -53.232936 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -2.952 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -245.009431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.009431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.054539 (E_RNA) where: Base-Base interactions energy: -159.060 where: short stacking energy: -64.099 Base-Backbone interact. energy: -0.405 local terms energy: -85.589464 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -216.429296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.429296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.521920 (E_RNA) where: Base-Base interactions energy: -150.754 where: short stacking energy: -64.051 Base-Backbone interact. energy: -0.417 local terms energy: -65.351352 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -244.401363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.401363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.810370 (E_RNA) where: Base-Base interactions energy: -163.893 where: short stacking energy: -74.842 Base-Backbone interact. energy: -0.392 local terms energy: -81.992035 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -196.658431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.658431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.494329 (E_RNA) where: Base-Base interactions energy: -133.813 where: short stacking energy: -52.653 Base-Backbone interact. energy: -0.969 local terms energy: -63.439700 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -9.253 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -201.556166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.556166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.629606 (E_RNA) where: Base-Base interactions energy: -136.460 where: short stacking energy: -53.409 Base-Backbone interact. energy: -0.386 local terms energy: -64.783613 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -101.050426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.050426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.263230 (E_RNA) where: Base-Base interactions energy: -60.325 where: short stacking energy: -22.964 Base-Backbone interact. energy: -0.617 local terms energy: -50.321657 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -152.115499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.115499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.280846 (E_RNA) where: Base-Base interactions energy: -99.969 where: short stacking energy: -35.356 Base-Backbone interact. energy: 0.359 local terms energy: -58.670435 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -165.046175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.046175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.264479 (E_RNA) where: Base-Base interactions energy: -106.884 where: short stacking energy: -44.924 Base-Backbone interact. energy: 0.403 local terms energy: -59.782831 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -14.214 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: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -221.704224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.704224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.129059 (E_RNA) where: Base-Base interactions energy: -147.217 where: short stacking energy: -61.990 Base-Backbone interact. energy: -0.496 local terms energy: -74.456248 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.425 (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: 3 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -231.480852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.480852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.619988 (E_RNA) where: Base-Base interactions energy: -152.629 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.208 local terms energy: -78.783129 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -237.304720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.304720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.375001 (E_RNA) where: Base-Base interactions energy: -155.232 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.382 local terms energy: -82.842482 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -183.490495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.490495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.201026 (E_RNA) where: Base-Base interactions energy: -121.785 where: short stacking energy: -52.160 Base-Backbone interact. energy: -1.138 local terms energy: -63.278740 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 2.711 (S_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: 342 Temperature: 1.157143 Total energy: -205.198388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.198388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.643579 (E_RNA) where: Base-Base interactions energy: -130.986 where: short stacking energy: -49.567 Base-Backbone interact. energy: -0.297 local terms energy: -75.750448 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -110.954425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.954425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.674338 (E_RNA) where: Base-Base interactions energy: -71.115 where: short stacking energy: -26.498 Base-Backbone interact. energy: -0.731 local terms energy: -42.828425 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -10.030 flat angles P-C4'-P energy: -4.280 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -159.912122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.912122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.351719 (E_RNA) where: Base-Base interactions energy: -110.110 where: short stacking energy: -42.767 Base-Backbone interact. energy: -0.262 local terms energy: -50.979650 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -9.700 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -9.243 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: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -151.482232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.482232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.419325 (E_RNA) where: Base-Base interactions energy: -97.606 where: short stacking energy: -33.999 Base-Backbone interact. energy: -0.384 local terms energy: -56.428433 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -235.926639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.926639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.240844 (E_RNA) where: Base-Base interactions energy: -160.646 where: short stacking energy: -69.087 Base-Backbone interact. energy: -0.507 local terms energy: -75.088085 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -20.010 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -232.301522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.301522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.633107 (E_RNA) where: Base-Base interactions energy: -151.686 where: short stacking energy: -62.882 Base-Backbone interact. energy: -0.054 local terms energy: -82.216592 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -229.450133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.450133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.450133 (E_RNA) where: Base-Base interactions energy: -159.982 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.062 local terms energy: -70.056224 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -201.059485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.059485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.353082 (E_RNA) where: Base-Base interactions energy: -143.712 where: short stacking energy: -60.048 Base-Backbone interact. energy: 0.628 local terms energy: -58.269110 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -173.294176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.294176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.579855 (E_RNA) where: Base-Base interactions energy: -114.971 where: short stacking energy: -34.803 Base-Backbone interact. energy: -0.549 local terms energy: -59.258399 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -181.455249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.455249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.027810 (E_RNA) where: Base-Base interactions energy: -115.589 where: short stacking energy: -41.910 Base-Backbone interact. energy: -0.177 local terms energy: -67.262556 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -14.544 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -111.430484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.430484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.060939 (E_RNA) where: Base-Base interactions energy: -64.644 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.733 local terms energy: -53.684195 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 7.630 (S_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: 343 Temperature: 1.350000 Total energy: -147.560271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.560271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.679490 (E_RNA) where: Base-Base interactions energy: -93.503 where: short stacking energy: -35.905 Base-Backbone interact. energy: 0.196 local terms energy: -60.372592 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -244.626333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.626333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.666968 (E_RNA) where: Base-Base interactions energy: -162.891 where: short stacking energy: -73.517 Base-Backbone interact. energy: -0.926 local terms energy: -80.849695 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -236.979719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.979719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.353632 (E_RNA) where: Base-Base interactions energy: -159.677 where: short stacking energy: -72.139 Base-Backbone interact. energy: -0.307 local terms energy: -77.911040 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -226.508067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.508067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.799247 (E_RNA) where: Base-Base interactions energy: -154.555 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.170 local terms energy: -73.238602 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -193.355590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.355590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.343578 (E_RNA) where: Base-Base interactions energy: -134.486 where: short stacking energy: -51.869 Base-Backbone interact. energy: -0.566 local terms energy: -59.291500 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -185.099282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.099282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.172314 (E_RNA) where: Base-Base interactions energy: -125.656 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.461 local terms energy: -59.055021 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -180.513645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.513645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.373337 (E_RNA) where: Base-Base interactions energy: -125.050 where: short stacking energy: -36.405 Base-Backbone interact. energy: -0.597 local terms energy: -57.438327 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -148.385128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.385128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.250396 (E_RNA) where: Base-Base interactions energy: -92.099 where: short stacking energy: -33.430 Base-Backbone interact. energy: -1.054 local terms energy: -66.097993 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 10.865 (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: 344 Temperature: 1.350000 Total energy: -88.683776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.683776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.674397 (E_RNA) where: Base-Base interactions energy: -52.458 where: short stacking energy: -19.746 Base-Backbone interact. energy: 1.359 local terms energy: -47.575209 where: bonds (distance) C4'-P energy: -9.606 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 9.991 (S_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: 345 Temperature: 0.900000 Total energy: -235.555429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.555429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.752882 (E_RNA) where: Base-Base interactions energy: -153.565 where: short stacking energy: -71.721 Base-Backbone interact. energy: -1.289 local terms energy: -80.898099 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -18.496 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: 3 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -235.265861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.265861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.125809 (E_RNA) where: Base-Base interactions energy: -158.607 where: short stacking energy: -72.690 Base-Backbone interact. energy: -0.294 local terms energy: -80.265251 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -223.359142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.359142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.610529 (E_RNA) where: Base-Base interactions energy: -147.600 where: short stacking energy: -64.745 Base-Backbone interact. energy: -0.125 local terms energy: -75.886096 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -195.776765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.776765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.305630 (E_RNA) where: Base-Base interactions energy: -121.254 where: short stacking energy: -53.693 Base-Backbone interact. energy: -0.365 local terms energy: -74.686747 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -12.339 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: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -193.709126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.709126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.023556 (E_RNA) where: Base-Base interactions energy: -128.261 where: short stacking energy: -45.380 Base-Backbone interact. energy: -0.263 local terms energy: -65.499116 where: bonds (distance) C4'-P energy: -8.409 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -8.297 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: 6 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -159.930155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.930155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.296599 (E_RNA) where: Base-Base interactions energy: -106.735 where: short stacking energy: -43.246 Base-Backbone interact. energy: -0.718 local terms energy: -59.842856 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 7.366 (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: 345 Temperature: 1.285714 Total energy: -180.647329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.647329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.920140 (E_RNA) where: Base-Base interactions energy: -118.316 where: short stacking energy: -44.342 Base-Backbone interact. energy: -0.443 local terms energy: -63.586227 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -10.412 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -97.572701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.572701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.950776 (E_RNA) where: Base-Base interactions energy: -57.687 where: short stacking energy: -24.458 Base-Backbone interact. energy: 0.348 local terms energy: -51.611523 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 11.378 (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: 346 Temperature: 0.900000 Total energy: -240.724208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.724208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.819692 (E_RNA) where: Base-Base interactions energy: -160.696 where: short stacking energy: -72.032 Base-Backbone interact. energy: -0.169 local terms energy: -81.932380 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -237.037289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.037289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.263934 (E_RNA) where: Base-Base interactions energy: -159.258 where: short stacking energy: -72.553 Base-Backbone interact. energy: -0.409 local terms energy: -77.597063 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -18.092 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: 8 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -225.838409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.838409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.960593 (E_RNA) where: Base-Base interactions energy: -151.038 where: short stacking energy: -67.455 Base-Backbone interact. energy: -0.198 local terms energy: -74.724287 where: bonds (distance) C4'-P energy: -11.570 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -205.927710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.927710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.197332 (E_RNA) where: Base-Base interactions energy: -133.109 where: short stacking energy: -53.417 Base-Backbone interact. energy: -0.149 local terms energy: -72.939037 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -12.249 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -197.557735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.557735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.557735 (E_RNA) where: Base-Base interactions energy: -134.581 where: short stacking energy: -50.173 Base-Backbone interact. energy: -0.398 local terms energy: -62.578749 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -11.459 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: 6 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -175.265219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.265219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.153173 (E_RNA) where: Base-Base interactions energy: -114.288 where: short stacking energy: -52.929 Base-Backbone interact. energy: 1.058 local terms energy: -70.431571 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -163.139408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.139408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.346315 (E_RNA) where: Base-Base interactions energy: -102.640 where: short stacking energy: -36.234 Base-Backbone interact. energy: -0.687 local terms energy: -65.081983 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -74.781421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.781421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.853779 (E_RNA) where: Base-Base interactions energy: -52.794 where: short stacking energy: -12.203 Base-Backbone interact. energy: -1.609 local terms energy: -30.450771 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -6.626 flat angles P-C4'-P energy: 3.528 tors. eta vs tors. theta energy: 4.620 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -226.268330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.497126 (E_RNA) where: Base-Base interactions energy: -143.073 where: short stacking energy: -60.829 Base-Backbone interact. energy: -0.115 local terms energy: -85.617664 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -236.082614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.082614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.175109 (E_RNA) where: Base-Base interactions energy: -159.410 where: short stacking energy: -69.612 Base-Backbone interact. energy: -0.595 local terms energy: -76.170746 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -223.392120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.392120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.561581 (E_RNA) where: Base-Base interactions energy: -146.290 where: short stacking energy: -59.846 Base-Backbone interact. energy: -0.125 local terms energy: -77.147300 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -16.995 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: 5 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -194.457297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.457297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.525104 (E_RNA) where: Base-Base interactions energy: -127.200 where: short stacking energy: -48.733 Base-Backbone interact. energy: -0.446 local terms energy: -66.951614 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -4.452 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -196.041813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.041813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.719402 (E_RNA) where: Base-Base interactions energy: -136.702 where: short stacking energy: -57.460 Base-Backbone interact. energy: 2.324 local terms energy: -62.340572 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -184.741487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.741487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.158733 (E_RNA) where: Base-Base interactions energy: -124.946 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.409 local terms energy: -63.578086 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -160.355237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.355237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.779447 (E_RNA) where: Base-Base interactions energy: -105.641 where: short stacking energy: -34.779 Base-Backbone interact. energy: -0.479 local terms energy: -58.740805 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 4.424 (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: 347 Temperature: 1.350000 Total energy: -80.671234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.671234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.756609 (E_RNA) where: Base-Base interactions energy: -42.514 where: short stacking energy: -8.429 Base-Backbone interact. energy: -1.709 local terms energy: -46.533287 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -2.061 tors. eta vs tors. theta energy: 5.568 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -236.971539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.971539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.235410 (E_RNA) where: Base-Base interactions energy: -156.071 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.415 local terms energy: -80.748916 where: bonds (distance) C4'-P energy: -10.806 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -227.878100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.878100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.895896 (E_RNA) where: Base-Base interactions energy: -148.154 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.177 local terms energy: -80.450555 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.018 (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: 8 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -224.531912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.531912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.797994 (E_RNA) where: Base-Base interactions energy: -140.833 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.110 local terms energy: -83.854468 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -214.547274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.547274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.570828 (E_RNA) where: Base-Base interactions energy: -145.332 where: short stacking energy: -58.319 Base-Backbone interact. energy: 2.430 local terms energy: -72.033213 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -12.872 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -200.248393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.248393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.567010 (E_RNA) where: Base-Base interactions energy: -131.515 where: short stacking energy: -48.658 Base-Backbone interact. energy: -0.496 local terms energy: -68.556232 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -14.224 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: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -176.161494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.161494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.021895 (E_RNA) where: Base-Base interactions energy: -131.972 where: short stacking energy: -49.671 Base-Backbone interact. energy: -0.255 local terms energy: -47.854711 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -149.335794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.335794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.723182 (E_RNA) where: Base-Base interactions energy: -97.337 where: short stacking energy: -37.318 Base-Backbone interact. energy: -0.518 local terms energy: -54.060486 where: bonds (distance) C4'-P energy: -13.579 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -72.420316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.420316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.123949 (E_RNA) where: Base-Base interactions energy: -50.841 where: short stacking energy: -11.375 Base-Backbone interact. energy: -0.479 local terms energy: -35.803981 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: 6.724 Dist. restrs. and SS energy: 14.704 (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: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -240.592755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.592755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.942886 (E_RNA) where: Base-Base interactions energy: -158.400 where: short stacking energy: -71.084 Base-Backbone interact. energy: -0.425 local terms energy: -82.117923 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -18.128 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: 8 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -224.656578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.656578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.909429 (E_RNA) where: Base-Base interactions energy: -144.935 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.218 local terms energy: -79.755870 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -23.440 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: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -226.268457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.268457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.571745 (E_RNA) where: Base-Base interactions energy: -148.474 where: short stacking energy: -56.934 Base-Backbone interact. energy: -0.122 local terms energy: -81.246587 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -17.631 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.271 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -216.365391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.365391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.294621 (E_RNA) where: Base-Base interactions energy: -144.757 where: short stacking energy: -59.328 Base-Backbone interact. energy: -0.288 local terms energy: -72.249838 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -16.038 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: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -188.409345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.931520 (E_RNA) where: Base-Base interactions energy: -131.907 where: short stacking energy: -49.085 Base-Backbone interact. energy: -0.495 local terms energy: -56.529713 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -173.870836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.870836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.460693 (E_RNA) where: Base-Base interactions energy: -124.079 where: short stacking energy: -44.048 Base-Backbone interact. energy: -0.612 local terms energy: -55.526657 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -7.694 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -150.142795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.142795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.555024 (E_RNA) where: Base-Base interactions energy: -94.861 where: short stacking energy: -32.003 Base-Backbone interact. energy: -0.574 local terms energy: -58.179992 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -83.277710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.277710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.599732 (E_RNA) where: Base-Base interactions energy: -45.069 where: short stacking energy: -8.730 Base-Backbone interact. energy: -0.547 local terms energy: -45.983172 where: bonds (distance) C4'-P energy: -11.977 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: 4.130 Dist. restrs. and SS energy: 8.322 (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: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -229.192062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.192062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.308411 (E_RNA) where: Base-Base interactions energy: -146.778 where: short stacking energy: -60.866 Base-Backbone interact. energy: -0.688 local terms energy: -81.842510 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -220.956956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.956956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.064427 (E_RNA) where: Base-Base interactions energy: -145.882 where: short stacking energy: -63.705 Base-Backbone interact. energy: 1.842 local terms energy: -77.023771 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -230.230246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.230246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.756047 (E_RNA) where: Base-Base interactions energy: -153.481 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.712 local terms energy: -76.562712 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -214.543673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.543673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.097473 (E_RNA) where: Base-Base interactions energy: -140.456 where: short stacking energy: -56.929 Base-Backbone interact. energy: -0.204 local terms energy: -76.395954 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -169.759377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.759377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.398417 (E_RNA) where: Base-Base interactions energy: -118.364 where: short stacking energy: -52.701 Base-Backbone interact. energy: -0.210 local terms energy: -60.022180 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -167.830943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.830943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.022882 (E_RNA) where: Base-Base interactions energy: -113.448 where: short stacking energy: -41.541 Base-Backbone interact. energy: -0.253 local terms energy: -57.322331 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -7.918 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: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -174.163770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.163770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.353096 (E_RNA) where: Base-Base interactions energy: -121.085 where: short stacking energy: -50.802 Base-Backbone interact. energy: -0.703 local terms energy: -53.639687 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -105.520890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.520890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.621595 (E_RNA) where: Base-Base interactions energy: -55.919 where: short stacking energy: -26.105 Base-Backbone interact. energy: 0.735 local terms energy: -58.437701 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 8.101 (S_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: 351 Temperature: 0.900000 Total energy: -239.481686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.481686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.918796 (E_RNA) where: Base-Base interactions energy: -156.910 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.331 local terms energy: -82.677317 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -234.202172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.202172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.281186 (E_RNA) where: Base-Base interactions energy: -153.902 where: short stacking energy: -64.012 Base-Backbone interact. energy: -0.779 local terms energy: -79.600042 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -224.408868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.408868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.990180 (E_RNA) where: Base-Base interactions energy: -151.331 where: short stacking energy: -66.698 Base-Backbone interact. energy: -0.747 local terms energy: -72.912102 where: bonds (distance) C4'-P energy: -7.148 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -212.070698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.070698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.521524 (E_RNA) where: Base-Base interactions energy: -142.274 where: short stacking energy: -56.299 Base-Backbone interact. energy: -0.163 local terms energy: -70.590823 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.451 (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: 6 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -167.849539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.849539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.956392 (E_RNA) where: Base-Base interactions energy: -115.437 where: short stacking energy: -45.527 Base-Backbone interact. energy: 0.385 local terms energy: -58.510991 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -194.851385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.851385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.473568 (E_RNA) where: Base-Base interactions energy: -129.783 where: short stacking energy: -49.460 Base-Backbone interact. energy: -0.564 local terms energy: -65.126851 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -172.637101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.637101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.039983 (E_RNA) where: Base-Base interactions energy: -110.927 where: short stacking energy: -49.133 Base-Backbone interact. energy: -0.287 local terms energy: -62.825341 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -6.100 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -15.816 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: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -130.064165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.064165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.242899 (E_RNA) where: Base-Base interactions energy: -75.015 where: short stacking energy: -39.007 Base-Backbone interact. energy: -0.360 local terms energy: -62.978837 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -239.036259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.036259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.357912 (E_RNA) where: Base-Base interactions energy: -152.388 where: short stacking energy: -65.855 Base-Backbone interact. energy: -0.124 local terms energy: -87.446253 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -228.806046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.806046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.145415 (E_RNA) where: Base-Base interactions energy: -153.150 where: short stacking energy: -65.182 Base-Backbone interact. energy: 0.833 local terms energy: -76.828061 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -221.009858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.009858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.346060 (E_RNA) where: Base-Base interactions energy: -144.665 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.576 local terms energy: -76.105407 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -203.202489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.202489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.027255 (E_RNA) where: Base-Base interactions energy: -137.329 where: short stacking energy: -54.677 Base-Backbone interact. energy: -0.128 local terms energy: -68.172807 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -192.009519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.009519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.887380 (E_RNA) where: Base-Base interactions energy: -123.079 where: short stacking energy: -49.470 Base-Backbone interact. energy: -0.934 local terms energy: -68.874369 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -162.345310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.345310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.708409 (E_RNA) where: Base-Base interactions energy: -110.542 where: short stacking energy: -42.348 Base-Backbone interact. energy: -0.259 local terms energy: -59.044142 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -172.839062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.839062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.074274 (E_RNA) where: Base-Base interactions energy: -121.494 where: short stacking energy: -42.842 Base-Backbone interact. energy: -0.300 local terms energy: -51.280136 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -142.470200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.470200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.364578 (E_RNA) where: Base-Base interactions energy: -102.079 where: short stacking energy: -41.881 Base-Backbone interact. energy: -0.561 local terms energy: -43.724076 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -5.431 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -5.288 Dist. restrs. and SS energy: 3.894 (S_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: 353 Temperature: 0.900000 Total energy: -247.777248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.777248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.794244 (E_RNA) where: Base-Base interactions energy: -165.688 where: short stacking energy: -77.773 Base-Backbone interact. energy: -0.099 local terms energy: -84.689449 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -223.491500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.491500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.996060 (E_RNA) where: Base-Base interactions energy: -141.895 where: short stacking energy: -60.850 Base-Backbone interact. energy: -0.487 local terms energy: -81.614039 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -215.559344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.559344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.635524 (E_RNA) where: Base-Base interactions energy: -138.143 where: short stacking energy: -51.288 Base-Backbone interact. energy: -0.544 local terms energy: -76.948617 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -12.861 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: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -220.911443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.911443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.294775 (E_RNA) where: Base-Base interactions energy: -149.323 where: short stacking energy: -61.841 Base-Backbone interact. energy: -0.199 local terms energy: -72.621436 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -181.662244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.662244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.639212 (E_RNA) where: Base-Base interactions energy: -118.881 where: short stacking energy: -43.979 Base-Backbone interact. energy: 1.422 local terms energy: -65.180675 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -14.096 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -160.146684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.146684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.703940 (E_RNA) where: Base-Base interactions energy: -106.996 where: short stacking energy: -34.736 Base-Backbone interact. energy: -0.262 local terms energy: -57.714350 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -9.937 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -172.320212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.320212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.540817 (E_RNA) where: Base-Base interactions energy: -113.532 where: short stacking energy: -47.268 Base-Backbone interact. energy: -0.094 local terms energy: -59.915711 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -11.042 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -126.598825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.598825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.260571 (E_RNA) where: Base-Base interactions energy: -85.967 where: short stacking energy: -36.152 Base-Backbone interact. energy: -0.374 local terms energy: -47.188254 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -9.314 flat angles P-C4'-P energy: -3.789 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -248.948125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.948125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.096164 (E_RNA) where: Base-Base interactions energy: -163.523 where: short stacking energy: -76.812 Base-Backbone interact. energy: -0.174 local terms energy: -86.543153 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -229.938727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.938727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124531 (E_RNA) where: Base-Base interactions energy: -153.847 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.724 local terms energy: -75.554327 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -19.803 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: 3 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -213.742471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.742471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.823550 (E_RNA) where: Base-Base interactions energy: -138.184 where: short stacking energy: -54.827 Base-Backbone interact. energy: -0.196 local terms energy: -75.443880 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -14.793 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -219.348563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.348563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.397440 (E_RNA) where: Base-Base interactions energy: -145.999 where: short stacking energy: -64.441 Base-Backbone interact. energy: -0.585 local terms energy: -73.813745 where: bonds (distance) C4'-P energy: -8.989 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -19.774 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -193.076528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.076528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.135342 (E_RNA) where: Base-Base interactions energy: -126.356 where: short stacking energy: -38.051 Base-Backbone interact. energy: -0.630 local terms energy: -66.149074 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -172.789115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.789115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.402275 (E_RNA) where: Base-Base interactions energy: -116.985 where: short stacking energy: -38.481 Base-Backbone interact. energy: -0.171 local terms energy: -60.935408 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -150.931020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.931020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.524870 (E_RNA) where: Base-Base interactions energy: -95.519 where: short stacking energy: -35.966 Base-Backbone interact. energy: -0.396 local terms energy: -58.610402 where: bonds (distance) C4'-P energy: -8.645 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 3.594 (S_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: 354 Temperature: 1.350000 Total energy: -160.931784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.931784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.910523 (E_RNA) where: Base-Base interactions energy: -107.366 where: short stacking energy: -43.661 Base-Backbone interact. energy: -0.203 local terms energy: -57.342320 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 3.979 (S_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: 355 Temperature: 0.900000 Total energy: -246.844940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.844940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.221454 (E_RNA) where: Base-Base interactions energy: -159.023 where: short stacking energy: -69.749 Base-Backbone interact. energy: -0.301 local terms energy: -88.870306 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -228.368632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.368632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.417182 (E_RNA) where: Base-Base interactions energy: -152.405 where: short stacking energy: -62.227 Base-Backbone interact. energy: -0.526 local terms energy: -75.485579 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -228.328767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.328767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.208459 (E_RNA) where: Base-Base interactions energy: -150.977 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.632 local terms energy: -77.599184 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -192.929786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.929786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.262859 (E_RNA) where: Base-Base interactions energy: -129.773 where: short stacking energy: -49.861 Base-Backbone interact. energy: -0.883 local terms energy: -62.606511 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -211.527804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.527804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.826568 (E_RNA) where: Base-Base interactions energy: -140.974 where: short stacking energy: -49.974 Base-Backbone interact. energy: -0.271 local terms energy: -70.581920 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -11.961 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: 355 Temperature: 1.221429 Total energy: -170.087287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.087287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.914063 (E_RNA) where: Base-Base interactions energy: -115.770 where: short stacking energy: -40.927 Base-Backbone interact. energy: -0.081 local terms energy: -59.822373 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -154.052077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.052077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.598656 (E_RNA) where: Base-Base interactions energy: -107.470 where: short stacking energy: -49.055 Base-Backbone interact. energy: -0.269 local terms energy: -55.496053 where: bonds (distance) C4'-P energy: -7.691 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 8.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -164.755784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.755784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.952736 (E_RNA) where: Base-Base interactions energy: -117.644 where: short stacking energy: -47.960 Base-Backbone interact. energy: -0.157 local terms energy: -50.151868 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -6.713 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -10.713 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -247.147431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.147431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.155225 (E_RNA) where: Base-Base interactions energy: -158.809 where: short stacking energy: -70.730 Base-Backbone interact. energy: -0.084 local terms energy: -90.077923 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -23.449 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -236.515053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.515053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.650306 (E_RNA) where: Base-Base interactions energy: -154.616 where: short stacking energy: -67.069 Base-Backbone interact. energy: -0.230 local terms energy: -83.472580 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -223.498602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.498602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.134515 (E_RNA) where: Base-Base interactions energy: -150.371 where: short stacking energy: -69.496 Base-Backbone interact. energy: -0.574 local terms energy: -73.189796 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -216.591898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.591898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.840896 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -59.982 Base-Backbone interact. energy: 1.027 local terms energy: -72.713686 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -15.067 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: 5 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -192.832214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.832214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.675205 (E_RNA) where: Base-Base interactions energy: -130.649 where: short stacking energy: -52.335 Base-Backbone interact. energy: -0.294 local terms energy: -63.475354 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -16.331 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -159.329075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.329075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.184378 (E_RNA) where: Base-Base interactions energy: -111.587 where: short stacking energy: -43.253 Base-Backbone interact. energy: -0.179 local terms energy: -57.176563 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -178.629926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.629926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.864198 (E_RNA) where: Base-Base interactions energy: -112.722 where: short stacking energy: -37.416 Base-Backbone interact. energy: -0.442 local terms energy: -65.700825 where: bonds (distance) C4'-P energy: -10.341 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -148.241692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.241692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.053053 (E_RNA) where: Base-Base interactions energy: -94.292 where: short stacking energy: -39.396 Base-Backbone interact. energy: -0.447 local terms energy: -62.914939 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -248.570722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.570722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.867554 (E_RNA) where: Base-Base interactions energy: -163.715 where: short stacking energy: -79.016 Base-Backbone interact. energy: -0.141 local terms energy: -85.012162 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -23.114 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: 3 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -224.582083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.582083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.726757 (E_RNA) where: Base-Base interactions energy: -146.549 where: short stacking energy: -58.569 Base-Backbone interact. energy: -0.297 local terms energy: -78.545196 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -207.618544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.618544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.705011 (E_RNA) where: Base-Base interactions energy: -136.780 where: short stacking energy: -57.574 Base-Backbone interact. energy: 0.539 local terms energy: -71.464395 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -190.712083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.712083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.947716 (E_RNA) where: Base-Base interactions energy: -128.637 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.567 local terms energy: -61.744330 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -199.172101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.172101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.839259 (E_RNA) where: Base-Base interactions energy: -131.848 where: short stacking energy: -55.604 Base-Backbone interact. energy: -0.267 local terms energy: -67.723695 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -14.884 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -173.223801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.223801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.085217 (E_RNA) where: Base-Base interactions energy: -124.500 where: short stacking energy: -45.797 Base-Backbone interact. energy: 0.252 local terms energy: -52.837251 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -12.011 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -184.779300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.779300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.056181 (E_RNA) where: Base-Base interactions energy: -124.683 where: short stacking energy: -50.662 Base-Backbone interact. energy: -0.160 local terms energy: -60.212703 where: bonds (distance) C4'-P energy: -8.133 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -10.970 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -13.521 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: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -141.143876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.143876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.739228 (E_RNA) where: Base-Base interactions energy: -99.659 where: short stacking energy: -45.486 Base-Backbone interact. energy: 0.583 local terms energy: -48.757588 where: bonds (distance) C4'-P energy: -8.650 bonds (distance) P-C4' energy: -9.562 flat angles C4'-P-C4' energy: -10.466 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -238.082152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.082152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.472399 (E_RNA) where: Base-Base interactions energy: -154.660 where: short stacking energy: -65.248 Base-Backbone interact. energy: -0.349 local terms energy: -83.463678 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -227.240900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.240900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.477161 (E_RNA) where: Base-Base interactions energy: -152.246 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.316 local terms energy: -74.990192 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -211.861589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.861589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.185456 (E_RNA) where: Base-Base interactions energy: -133.720 where: short stacking energy: -54.008 Base-Backbone interact. energy: -0.825 local terms energy: -77.640603 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -192.404600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.404600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.578755 (E_RNA) where: Base-Base interactions energy: -124.393 where: short stacking energy: -40.677 Base-Backbone interact. energy: 0.835 local terms energy: -70.021143 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 1.174 (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: 5 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -191.849269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.849269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.954608 (E_RNA) where: Base-Base interactions energy: -124.436 where: short stacking energy: -42.354 Base-Backbone interact. energy: 0.041 local terms energy: -67.559011 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -6.856 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: 6 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -158.540203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.540203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.612477 (E_RNA) where: Base-Base interactions energy: -96.529 where: short stacking energy: -33.415 Base-Backbone interact. energy: 1.749 local terms energy: -67.832554 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -179.109561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.109561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.901009 (E_RNA) where: Base-Base interactions energy: -118.564 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.608 local terms energy: -62.410793 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -151.782017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.782017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.020504 (E_RNA) where: Base-Base interactions energy: -97.808 where: short stacking energy: -33.825 Base-Backbone interact. energy: -0.141 local terms energy: -59.071261 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -224.840288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.840288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.360607 (E_RNA) where: Base-Base interactions energy: -146.695 where: short stacking energy: -53.789 Base-Backbone interact. energy: -0.273 local terms energy: -78.392292 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -17.120 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: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -219.788000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.788000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.035495 (E_RNA) where: Base-Base interactions energy: -142.944 where: short stacking energy: -59.430 Base-Backbone interact. energy: -0.584 local terms energy: -76.506628 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -212.167269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.167269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.388711 (E_RNA) where: Base-Base interactions energy: -137.112 where: short stacking energy: -56.159 Base-Backbone interact. energy: 0.274 local terms energy: -75.550518 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -18.483 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -189.558033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.558033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.721011 (E_RNA) where: Base-Base interactions energy: -121.069 where: short stacking energy: -45.354 Base-Backbone interact. energy: -0.484 local terms energy: -68.167478 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -180.189680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.189680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.876618 (E_RNA) where: Base-Base interactions energy: -124.381 where: short stacking energy: -45.247 Base-Backbone interact. energy: -0.197 local terms energy: -57.851381 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -5.941 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -188.216561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.216561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.574527 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -47.658 Base-Backbone interact. energy: -0.659 local terms energy: -55.579907 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -6.573 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -160.959243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.959243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.770973 (E_RNA) where: Base-Base interactions energy: -102.210 where: short stacking energy: -37.928 Base-Backbone interact. energy: -1.019 local terms energy: -63.623279 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -142.633709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.633709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.558921 (E_RNA) where: Base-Base interactions energy: -92.274 where: short stacking energy: -36.832 Base-Backbone interact. energy: -0.509 local terms energy: -54.776459 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -10.010 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -225.470311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.470311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.811535 (E_RNA) where: Base-Base interactions energy: -148.603 where: short stacking energy: -63.587 Base-Backbone interact. energy: -1.058 local terms energy: -76.150184 where: bonds (distance) C4'-P energy: -7.748 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -230.570396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.570396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.140924 (E_RNA) where: Base-Base interactions energy: -150.840 where: short stacking energy: -64.425 Base-Backbone interact. energy: -0.191 local terms energy: -80.110371 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -223.477242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.477242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.567048 (E_RNA) where: Base-Base interactions energy: -150.018 where: short stacking energy: -67.247 Base-Backbone interact. energy: 0.000 local terms energy: -73.549205 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -195.814795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.814795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.151773 (E_RNA) where: Base-Base interactions energy: -131.708 where: short stacking energy: -57.948 Base-Backbone interact. energy: -0.369 local terms energy: -65.775124 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -193.752740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.752740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.392706 (E_RNA) where: Base-Base interactions energy: -125.697 where: short stacking energy: -51.013 Base-Backbone interact. energy: -0.538 local terms energy: -68.274504 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -178.363696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.363696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.546064 (E_RNA) where: Base-Base interactions energy: -115.690 where: short stacking energy: -43.538 Base-Backbone interact. energy: -0.474 local terms energy: -65.051989 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -156.578823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.578823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.341900 (E_RNA) where: Base-Base interactions energy: -98.903 where: short stacking energy: -37.942 Base-Backbone interact. energy: -0.201 local terms energy: -61.549571 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 3.763 (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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -139.784795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.784795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.320915 (E_RNA) where: Base-Base interactions energy: -88.941 where: short stacking energy: -35.464 Base-Backbone interact. energy: -0.074 local terms energy: -55.305754 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 4.536 (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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -232.789478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.789478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.959079 (E_RNA) where: Base-Base interactions energy: -153.363 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.569 local terms energy: -79.039542 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -232.205806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.205806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.301743 (E_RNA) where: Base-Base interactions energy: -152.001 where: short stacking energy: -63.107 Base-Backbone interact. energy: -0.114 local terms energy: -80.186214 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -14.650 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: 361 Temperature: 1.028571 Total energy: -207.533146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.533146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.031703 (E_RNA) where: Base-Base interactions energy: -136.408 where: short stacking energy: -57.023 Base-Backbone interact. energy: 0.551 local terms energy: -72.174508 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -195.945629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.945629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.258085 (E_RNA) where: Base-Base interactions energy: -130.477 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.569 local terms energy: -66.012250 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -177.387709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.387709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.512992 (E_RNA) where: Base-Base interactions energy: -122.234 where: short stacking energy: -52.293 Base-Backbone interact. energy: -0.437 local terms energy: -57.232324 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -9.673 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -188.077334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.077334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.577063 (E_RNA) where: Base-Base interactions energy: -124.615 where: short stacking energy: -49.628 Base-Backbone interact. energy: 1.047 local terms energy: -67.266409 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -153.329709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.329709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.157155 (E_RNA) where: Base-Base interactions energy: -104.981 where: short stacking energy: -45.056 Base-Backbone interact. energy: -0.121 local terms energy: -54.929462 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -122.658932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.658932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.502426 (E_RNA) where: Base-Base interactions energy: -78.214 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.817 local terms energy: -53.471775 where: bonds (distance) C4'-P energy: -6.989 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -247.214808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.214808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.473258 (E_RNA) where: Base-Base interactions energy: -157.443 where: short stacking energy: -73.784 Base-Backbone interact. energy: -0.071 local terms energy: -92.681912 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -22.956 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -232.469577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.469577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.733753 (E_RNA) where: Base-Base interactions energy: -152.840 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.618 local terms energy: -79.276059 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -18.857 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: 3 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -216.080834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.080834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.368578 (E_RNA) where: Base-Base interactions energy: -148.544 where: short stacking energy: -61.632 Base-Backbone interact. energy: -0.576 local terms energy: -68.374017 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -205.861399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.861399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.281210 (E_RNA) where: Base-Base interactions energy: -132.053 where: short stacking energy: -52.379 Base-Backbone interact. energy: 0.921 local terms energy: -77.513856 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -179.463723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.463723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.360730 (E_RNA) where: Base-Base interactions energy: -124.867 where: short stacking energy: -40.769 Base-Backbone interact. energy: -0.578 local terms energy: -54.915903 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -8.472 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: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -174.831266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.831266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.861666 (E_RNA) where: Base-Base interactions energy: -120.818 where: short stacking energy: -49.646 Base-Backbone interact. energy: -0.607 local terms energy: -55.170085 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -13.393 flat angles P-C4'-P energy: 1.345 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -143.832064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.832064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.469781 (E_RNA) where: Base-Base interactions energy: -98.196 where: short stacking energy: -33.290 Base-Backbone interact. energy: -0.116 local terms energy: -52.253581 where: bonds (distance) C4'-P energy: -8.717 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -142.809132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.809132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.888665 (E_RNA) where: Base-Base interactions energy: -85.971 where: short stacking energy: -34.039 Base-Backbone interact. energy: -0.217 local terms energy: -62.294308 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -253.564740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.564740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.757402 (E_RNA) where: Base-Base interactions energy: -167.003 where: short stacking energy: -81.498 Base-Backbone interact. energy: -0.127 local terms energy: -86.843680 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.193 (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: 3 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -222.433446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.433446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.590393 (E_RNA) where: Base-Base interactions energy: -149.115 where: short stacking energy: -63.734 Base-Backbone interact. energy: -0.676 local terms energy: -75.389679 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -233.839436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.839436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.892967 (E_RNA) where: Base-Base interactions energy: -155.665 where: short stacking energy: -61.821 Base-Backbone interact. energy: -0.045 local terms energy: -79.182221 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -18.846 Dist. restrs. and SS energy: 1.054 (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: 1 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -194.231547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.231547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.918122 (E_RNA) where: Base-Base interactions energy: -127.239 where: short stacking energy: -47.715 Base-Backbone interact. energy: -0.673 local terms energy: -67.006683 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -198.643087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.643087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.699600 (E_RNA) where: Base-Base interactions energy: -132.644 where: short stacking energy: -55.838 Base-Backbone interact. energy: -0.360 local terms energy: -67.936369 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -180.255303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.255303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.646864 (E_RNA) where: Base-Base interactions energy: -121.714 where: short stacking energy: -45.095 Base-Backbone interact. energy: -0.457 local terms energy: -58.658508 where: bonds (distance) C4'-P energy: -9.430 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -145.078586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.078586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.473445 (E_RNA) where: Base-Base interactions energy: -91.472 where: short stacking energy: -34.780 Base-Backbone interact. energy: -0.192 local terms energy: -62.275398 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -131.779474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.779474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.177737 (E_RNA) where: Base-Base interactions energy: -76.911 where: short stacking energy: -24.811 Base-Backbone interact. energy: -0.688 local terms energy: -62.578870 where: bonds (distance) C4'-P energy: -9.179 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -10.366 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -245.715569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.715569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.872141 (E_RNA) where: Base-Base interactions energy: -162.832 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.149 local terms energy: -85.360454 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.469 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -224.715204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.715204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.176182 (E_RNA) where: Base-Base interactions energy: -156.273 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.375 local terms energy: -71.073041 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -19.273 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.545 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -205.167894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.167894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.930159 (E_RNA) where: Base-Base interactions energy: -133.818 where: short stacking energy: -51.429 Base-Backbone interact. energy: -0.448 local terms energy: -71.672424 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -222.483665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.483665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.711700 (E_RNA) where: Base-Base interactions energy: -143.802 where: short stacking energy: -56.163 Base-Backbone interact. energy: -1.214 local terms energy: -77.695056 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -19.205 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: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -191.596989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.596989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.947949 (E_RNA) where: Base-Base interactions energy: -132.065 where: short stacking energy: -53.249 Base-Backbone interact. energy: -0.420 local terms energy: -60.462837 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -186.150330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.150330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.773878 (E_RNA) where: Base-Base interactions energy: -125.422 where: short stacking energy: -47.111 Base-Backbone interact. energy: -0.580 local terms energy: -60.772668 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -11.731 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -13.095 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -151.405373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.405373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.799430 (E_RNA) where: Base-Base interactions energy: -95.382 where: short stacking energy: -36.510 Base-Backbone interact. energy: -0.233 local terms energy: -61.184026 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -12.307 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -9.979 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: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -104.502655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.502655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.358063 (E_RNA) where: Base-Base interactions energy: -62.999 where: short stacking energy: -27.532 Base-Backbone interact. energy: -0.032 local terms energy: -51.707044 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 9.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -246.147260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.147260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.243327 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -73.199 Base-Backbone interact. energy: -0.461 local terms energy: -85.598765 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -226.345559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.345559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.070619 (E_RNA) where: Base-Base interactions energy: -151.105 where: short stacking energy: -64.358 Base-Backbone interact. energy: -0.565 local terms energy: -77.321169 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -205.191845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.191845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.043928 (E_RNA) where: Base-Base interactions energy: -138.543 where: short stacking energy: -59.460 Base-Backbone interact. energy: -0.096 local terms energy: -68.010459 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -215.569468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.569468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.750944 (E_RNA) where: Base-Base interactions energy: -144.884 where: short stacking energy: -59.011 Base-Backbone interact. energy: -1.269 local terms energy: -69.598248 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -14.424 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -199.463059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.463059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.607981 (E_RNA) where: Base-Base interactions energy: -139.407 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.813 local terms energy: -59.388316 where: bonds (distance) C4'-P energy: -4.691 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -165.788938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.975179 (E_RNA) where: Base-Base interactions energy: -112.089 where: short stacking energy: -42.262 Base-Backbone interact. energy: -0.196 local terms energy: -58.690145 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -142.758633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.758633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.069080 (E_RNA) where: Base-Base interactions energy: -94.577 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.201 local terms energy: -54.290870 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -11.084 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -126.033047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.033047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.271060 (E_RNA) where: Base-Base interactions energy: -78.155 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.559 local terms energy: -55.723131 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -3.049 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -243.471662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.471662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.977089 (E_RNA) where: Base-Base interactions energy: -160.912 where: short stacking energy: -77.559 Base-Backbone interact. energy: -0.284 local terms energy: -83.822286 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -12.460 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -235.796025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.796025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.047757 (E_RNA) where: Base-Base interactions energy: -154.707 where: short stacking energy: -65.824 Base-Backbone interact. energy: 0.554 local terms energy: -81.946176 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -224.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.309927 (E_RNA) where: Base-Base interactions energy: -142.394 where: short stacking energy: -59.318 Base-Backbone interact. energy: -0.376 local terms energy: -81.539290 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -16.346 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: 1 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -195.166913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.166913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.424436 (E_RNA) where: Base-Base interactions energy: -126.811 where: short stacking energy: -47.884 Base-Backbone interact. energy: -1.282 local terms energy: -67.957985 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -189.074047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.074047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.165937 (E_RNA) where: Base-Base interactions energy: -127.398 where: short stacking energy: -50.096 Base-Backbone interact. energy: -0.870 local terms energy: -60.898612 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -11.245 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -12.707 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -156.467150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.467150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.689106 (E_RNA) where: Base-Base interactions energy: -103.710 where: short stacking energy: -36.918 Base-Backbone interact. energy: -0.548 local terms energy: -57.431286 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -7.130 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -174.932624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.932624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.738442 (E_RNA) where: Base-Base interactions energy: -119.243 where: short stacking energy: -46.289 Base-Backbone interact. energy: 0.496 local terms energy: -60.547639 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -11.719 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -156.789886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.789886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.451177 (E_RNA) where: Base-Base interactions energy: -100.188 where: short stacking energy: -39.360 Base-Backbone interact. energy: -0.080 local terms energy: -59.183688 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -251.493973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.493973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.573707 (E_RNA) where: Base-Base interactions energy: -162.587 where: short stacking energy: -74.767 Base-Backbone interact. energy: -0.245 local terms energy: -89.315047 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -231.636286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.636286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.644152 (E_RNA) where: Base-Base interactions energy: -152.150 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.466 local terms energy: -79.630443 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -211.851795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.851795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.997258 (E_RNA) where: Base-Base interactions energy: -145.028 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.138 local terms energy: -67.830863 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -173.077985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.077985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.275785 (E_RNA) where: Base-Base interactions energy: -111.328 where: short stacking energy: -40.839 Base-Backbone interact. energy: -0.507 local terms energy: -62.939752 where: bonds (distance) C4'-P energy: -11.290 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -194.432044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.432044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.593297 (E_RNA) where: Base-Base interactions energy: -132.825 where: short stacking energy: -47.127 Base-Backbone interact. energy: -0.600 local terms energy: -61.167843 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -10.294 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -172.299401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.299401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.606359 (E_RNA) where: Base-Base interactions energy: -105.801 where: short stacking energy: -41.015 Base-Backbone interact. energy: -0.126 local terms energy: -71.698418 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -143.839894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.839894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.524019 (E_RNA) where: Base-Base interactions energy: -94.176 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.435 local terms energy: -53.722563 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -137.569433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.569433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.447211 (E_RNA) where: Base-Base interactions energy: -81.830 where: short stacking energy: -42.019 Base-Backbone interact. energy: -0.282 local terms energy: -62.335150 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -249.943148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.943148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.061711 (E_RNA) where: Base-Base interactions energy: -156.691 where: short stacking energy: -71.232 Base-Backbone interact. energy: -0.265 local terms energy: -93.563550 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.119 (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: 3 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -226.794473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.794473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.850959 (E_RNA) where: Base-Base interactions energy: -148.012 where: short stacking energy: -65.184 Base-Backbone interact. energy: -0.410 local terms energy: -80.516581 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -18.429 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -208.293261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.293261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.293261 (E_RNA) where: Base-Base interactions energy: -135.082 where: short stacking energy: -58.421 Base-Backbone interact. energy: -0.213 local terms energy: -72.997511 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -169.553182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.553182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.463306 (E_RNA) where: Base-Base interactions energy: -112.293 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.749 local terms energy: -57.421466 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -9.889 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -7.870 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: 368 Temperature: 1.157143 Total energy: -186.855887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.855887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.949220 (E_RNA) where: Base-Base interactions energy: -119.684 where: short stacking energy: -43.915 Base-Backbone interact. energy: -0.363 local terms energy: -66.902048 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -164.108216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.108216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.473263 (E_RNA) where: Base-Base interactions energy: -103.449 where: short stacking energy: -37.988 Base-Backbone interact. energy: -0.076 local terms energy: -62.206311 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -140.308490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.308490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.155267 (E_RNA) where: Base-Base interactions energy: -85.199 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.509 local terms energy: -62.666435 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -131.779989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.779989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.975511 (E_RNA) where: Base-Base interactions energy: -99.744 where: short stacking energy: -19.945 Base-Backbone interact. energy: -0.027 local terms energy: -36.629702 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.130 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -5.668 Dist. restrs. and SS energy: 4.196 (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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -258.142225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.142225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.195221 (E_RNA) where: Base-Base interactions energy: -167.244 where: short stacking energy: -73.906 Base-Backbone interact. energy: -0.311 local terms energy: -91.509462 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -25.386 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -228.812885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.812885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.210479 (E_RNA) where: Base-Base interactions energy: -147.002 where: short stacking energy: -58.544 Base-Backbone interact. energy: -0.469 local terms energy: -82.345073 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -207.088440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.088440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.461511 (E_RNA) where: Base-Base interactions energy: -134.604 where: short stacking energy: -57.435 Base-Backbone interact. energy: -0.583 local terms energy: -72.274494 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -199.515299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.515299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.770290 (E_RNA) where: Base-Base interactions energy: -133.691 where: short stacking energy: -56.683 Base-Backbone interact. energy: 0.007 local terms energy: -66.100773 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -9.420 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -183.656614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.656614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.591028 (E_RNA) where: Base-Base interactions energy: -119.842 where: short stacking energy: -47.276 Base-Backbone interact. energy: -0.583 local terms energy: -64.965943 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -185.304018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.304018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.231425 (E_RNA) where: Base-Base interactions energy: -120.102 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.271 local terms energy: -65.857941 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -7.814 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: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -117.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.165951 (E_RNA) where: Base-Base interactions energy: -78.127 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.496 local terms energy: -47.543216 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -10.175 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -139.759936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.759936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.336338 (E_RNA) where: Base-Base interactions energy: -98.882 where: short stacking energy: -35.464 Base-Backbone interact. energy: -0.056 local terms energy: -49.642581 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -9.340 flat angles C4'-P-C4' energy: -9.461 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 8.576 (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: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -245.019529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.019529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.118147 (E_RNA) where: Base-Base interactions energy: -156.870 where: short stacking energy: -73.699 Base-Backbone interact. energy: -0.321 local terms energy: -88.785896 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -232.555417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.555417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.577149 (E_RNA) where: Base-Base interactions energy: -147.621 where: short stacking energy: -56.336 Base-Backbone interact. energy: 1.041 local terms energy: -86.449234 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -201.397154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.397154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.793533 (E_RNA) where: Base-Base interactions energy: -131.389 where: short stacking energy: -50.685 Base-Backbone interact. energy: -0.151 local terms energy: -71.244003 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -187.917911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.917911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.151975 (E_RNA) where: Base-Base interactions energy: -123.419 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.552 local terms energy: -64.180454 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -162.703786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.703786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.143357 (E_RNA) where: Base-Base interactions energy: -112.087 where: short stacking energy: -38.399 Base-Backbone interact. energy: -0.315 local terms energy: -54.741027 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 4.440 (S_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: 370 Temperature: 1.221429 Total energy: -196.497798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.497798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.575544 (E_RNA) where: Base-Base interactions energy: -141.288 where: short stacking energy: -49.242 Base-Backbone interact. energy: -0.735 local terms energy: -54.552586 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -151.247878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.247878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.544404 (E_RNA) where: Base-Base interactions energy: -102.267 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.101 local terms energy: -56.771532 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -9.788 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -129.704221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.704221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.782383 (E_RNA) where: Base-Base interactions energy: -82.005 where: short stacking energy: -25.971 Base-Backbone interact. energy: -0.401 local terms energy: -49.376843 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -9.019 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -1.362 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -252.962876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.962876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.099344 (E_RNA) where: Base-Base interactions energy: -162.811 where: short stacking energy: -77.166 Base-Backbone interact. energy: -0.313 local terms energy: -89.975694 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -23.344 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: 5 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -216.099279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.099279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.967827 (E_RNA) where: Base-Base interactions energy: -137.886 where: short stacking energy: -56.032 Base-Backbone interact. energy: 0.943 local terms energy: -80.024246 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -219.602874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.602874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.698051 (E_RNA) where: Base-Base interactions energy: -143.378 where: short stacking energy: -61.995 Base-Backbone interact. energy: -0.480 local terms energy: -76.118564 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -186.551413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.551413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.204842 (E_RNA) where: Base-Base interactions energy: -122.549 where: short stacking energy: -49.040 Base-Backbone interact. energy: -0.464 local terms energy: -65.191880 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 1.653 (S_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: 371 Temperature: 1.157143 Total energy: -205.920877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.920877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.055269 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -50.540 Base-Backbone interact. energy: 1.559 local terms energy: -70.073803 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -11.041 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -173.700864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.700864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.325108 (E_RNA) where: Base-Base interactions energy: -118.430 where: short stacking energy: -41.783 Base-Backbone interact. energy: -0.228 local terms energy: -59.530404 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -9.198 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -159.045587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.045587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.904430 (E_RNA) where: Base-Base interactions energy: -99.150 where: short stacking energy: -32.936 Base-Backbone interact. energy: -0.564 local terms energy: -62.191150 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -6.313 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: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -136.620301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.620301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.468500 (E_RNA) where: Base-Base interactions energy: -88.666 where: short stacking energy: -36.385 Base-Backbone interact. energy: -0.433 local terms energy: -57.369456 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 9.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -250.449141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.449141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.449141 (E_RNA) where: Base-Base interactions energy: -162.856 where: short stacking energy: -75.807 Base-Backbone interact. energy: -0.461 local terms energy: -87.871656 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -22.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -213.528790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.528790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.623530 (E_RNA) where: Base-Base interactions energy: -145.323 where: short stacking energy: -60.247 Base-Backbone interact. energy: 0.137 local terms energy: -68.437381 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -222.209261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.209261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.537833 (E_RNA) where: Base-Base interactions energy: -139.778 where: short stacking energy: -60.381 Base-Backbone interact. energy: -0.464 local terms energy: -83.630829 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -187.798490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.798490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.537808 (E_RNA) where: Base-Base interactions energy: -124.822 where: short stacking energy: -44.636 Base-Backbone interact. energy: 0.093 local terms energy: -63.808558 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -10.183 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -209.972205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.972205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.598651 (E_RNA) where: Base-Base interactions energy: -149.914 where: short stacking energy: -57.350 Base-Backbone interact. energy: -0.372 local terms energy: -60.312004 where: bonds (distance) C4'-P energy: -7.901 bonds (distance) P-C4' energy: -8.786 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -152.344944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.344944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.532344 (E_RNA) where: Base-Base interactions energy: -97.317 where: short stacking energy: -36.534 Base-Backbone interact. energy: -0.210 local terms energy: -59.004880 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -4.785 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: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -176.198694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.198694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.840523 (E_RNA) where: Base-Base interactions energy: -121.840 where: short stacking energy: -42.757 Base-Backbone interact. energy: -0.572 local terms energy: -55.429265 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -8.900 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: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -135.875071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.875071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.199349 (E_RNA) where: Base-Base interactions energy: -86.221 where: short stacking energy: -39.265 Base-Backbone interact. energy: 0.842 local terms energy: -54.820395 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -256.372785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.372785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.553413 (E_RNA) where: Base-Base interactions energy: -172.049 where: short stacking energy: -81.738 Base-Backbone interact. energy: -0.343 local terms energy: -84.670192 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -219.193248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.193248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.644286 (E_RNA) where: Base-Base interactions energy: -143.004 where: short stacking energy: -56.379 Base-Backbone interact. energy: -0.591 local terms energy: -77.661533 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -211.867723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.867723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.827235 (E_RNA) where: Base-Base interactions energy: -138.348 where: short stacking energy: -55.442 Base-Backbone interact. energy: -0.163 local terms energy: -74.316853 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -213.329441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.329441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.437255 (E_RNA) where: Base-Base interactions energy: -147.409 where: short stacking energy: -62.150 Base-Backbone interact. energy: -0.459 local terms energy: -65.570026 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -8.162 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -190.145576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.145576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.707185 (E_RNA) where: Base-Base interactions energy: -124.001 where: short stacking energy: -43.849 Base-Backbone interact. energy: -0.088 local terms energy: -66.618015 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -176.795069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.795069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.261075 (E_RNA) where: Base-Base interactions energy: -116.130 where: short stacking energy: -48.590 Base-Backbone interact. energy: 0.987 local terms energy: -62.118308 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -9.769 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: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -173.691941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.691941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.037845 (E_RNA) where: Base-Base interactions energy: -116.983 where: short stacking energy: -40.199 Base-Backbone interact. energy: -0.352 local terms energy: -60.703638 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -8.440 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: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -130.553289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.553289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.516924 (E_RNA) where: Base-Base interactions energy: -83.161 where: short stacking energy: -29.628 Base-Backbone interact. energy: -0.167 local terms energy: -49.188574 where: bonds (distance) C4'-P energy: -10.860 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 1.964 (S_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: 374 Temperature: 0.900000 Total energy: -226.504027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.504027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.751503 (E_RNA) where: Base-Base interactions energy: -150.840 where: short stacking energy: -59.462 Base-Backbone interact. energy: -0.148 local terms energy: -76.258781 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -238.527079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.527079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.564509 (E_RNA) where: Base-Base interactions energy: -160.681 where: short stacking energy: -78.736 Base-Backbone interact. energy: -0.326 local terms energy: -78.685833 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.037 (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: 4 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -219.027196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.027196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.104953 (E_RNA) where: Base-Base interactions energy: -143.182 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.381 local terms energy: -75.541573 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -218.798197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.798197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.144442 (E_RNA) where: Base-Base interactions energy: -141.928 where: short stacking energy: -63.501 Base-Backbone interact. energy: -0.752 local terms energy: -76.464731 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -195.660300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.660300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.036134 (E_RNA) where: Base-Base interactions energy: -125.715 where: short stacking energy: -49.926 Base-Backbone interact. energy: 2.168 local terms energy: -74.488849 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -11.832 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -14.650 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -179.666532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.666532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.115580 (E_RNA) where: Base-Base interactions energy: -120.158 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.231 local terms energy: -60.727064 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -12.339 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -9.814 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -167.919673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.919673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.845259 (E_RNA) where: Base-Base interactions energy: -113.698 where: short stacking energy: -41.003 Base-Backbone interact. energy: -0.473 local terms energy: -58.673785 where: bonds (distance) C4'-P energy: -9.815 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -9.976 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -131.404119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.404119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.826378 (E_RNA) where: Base-Base interactions energy: -90.953 where: short stacking energy: -24.916 Base-Backbone interact. energy: -0.439 local terms energy: -45.434321 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -2.421 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -233.213860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.213860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.315164 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -64.796 Base-Backbone interact. energy: -0.441 local terms energy: -83.589231 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -229.832762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.832762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.670266 (E_RNA) where: Base-Base interactions energy: -149.719 where: short stacking energy: -67.991 Base-Backbone interact. energy: 0.002 local terms energy: -80.952632 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -223.556571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.556571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.631228 (E_RNA) where: Base-Base interactions energy: -150.350 where: short stacking energy: -64.076 Base-Backbone interact. energy: -0.349 local terms energy: -73.830358 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -212.939061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.939061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.450989 (E_RNA) where: Base-Base interactions energy: -138.091 where: short stacking energy: -55.282 Base-Backbone interact. energy: -0.259 local terms energy: -75.101627 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -18.871 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -188.946113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.946113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.200706 (E_RNA) where: Base-Base interactions energy: -119.572 where: short stacking energy: -40.253 Base-Backbone interact. energy: -0.382 local terms energy: -70.246342 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -201.074084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.074084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.194460 (E_RNA) where: Base-Base interactions energy: -136.117 where: short stacking energy: -50.854 Base-Backbone interact. energy: 1.111 local terms energy: -66.188103 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -15.807 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: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -126.892026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.892026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.798826 (E_RNA) where: Base-Base interactions energy: -80.699 where: short stacking energy: -29.856 Base-Backbone interact. energy: 0.913 local terms energy: -54.538548 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -128.190318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.190318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.275767 (E_RNA) where: Base-Base interactions energy: -79.081 where: short stacking energy: -21.920 Base-Backbone interact. energy: -0.092 local terms energy: -53.102501 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -232.710279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.710279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.831623 (E_RNA) where: Base-Base interactions energy: -152.241 where: short stacking energy: -67.853 Base-Backbone interact. energy: -0.176 local terms energy: -80.414317 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -16.906 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -222.833212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.833212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.896502 (E_RNA) where: Base-Base interactions energy: -143.004 where: short stacking energy: -59.041 Base-Backbone interact. energy: -0.318 local terms energy: -79.574287 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -15.751 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: 8 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -237.866831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.866831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.973569 (E_RNA) where: Base-Base interactions energy: -157.810 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.188 local terms energy: -80.520872 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -212.404381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.404381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.474813 (E_RNA) where: Base-Base interactions energy: -144.658 where: short stacking energy: -62.397 Base-Backbone interact. energy: -0.322 local terms energy: -68.495281 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -9.515 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -213.278406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.278406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.595649 (E_RNA) where: Base-Base interactions energy: -132.126 where: short stacking energy: -50.252 Base-Backbone interact. energy: -0.320 local terms energy: -81.150109 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -188.934681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.934681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.530057 (E_RNA) where: Base-Base interactions energy: -127.843 where: short stacking energy: -50.418 Base-Backbone interact. energy: -0.491 local terms energy: -61.196742 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -155.005446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.005446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.607964 (E_RNA) where: Base-Base interactions energy: -109.495 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.114 local terms energy: -47.999714 where: bonds (distance) C4'-P energy: -8.266 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -2.716 tors. eta vs tors. theta energy: -12.276 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -130.166457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.166457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.308846 (E_RNA) where: Base-Base interactions energy: -92.313 where: short stacking energy: -39.119 Base-Backbone interact. energy: -0.249 local terms energy: -44.746863 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -11.214 flat angles C4'-P-C4' energy: -11.588 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 7.142 (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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -231.945429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.945429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.155749 (E_RNA) where: Base-Base interactions energy: -154.365 where: short stacking energy: -64.811 Base-Backbone interact. energy: -0.411 local terms energy: -77.380266 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -230.868880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.868880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.113769 (E_RNA) where: Base-Base interactions energy: -148.895 where: short stacking energy: -62.711 Base-Backbone interact. energy: -0.687 local terms energy: -81.531704 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -225.677867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.677867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.984980 (E_RNA) where: Base-Base interactions energy: -148.313 where: short stacking energy: -63.912 Base-Backbone interact. energy: -0.226 local terms energy: -77.701514 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -216.956434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.956434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.234059 (E_RNA) where: Base-Base interactions energy: -147.354 where: short stacking energy: -56.724 Base-Backbone interact. energy: -0.272 local terms energy: -69.608038 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -197.939250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.939250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.080094 (E_RNA) where: Base-Base interactions energy: -134.634 where: short stacking energy: -45.960 Base-Backbone interact. energy: -0.276 local terms energy: -63.170036 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -172.873257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.873257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.308715 (E_RNA) where: Base-Base interactions energy: -113.989 where: short stacking energy: -39.359 Base-Backbone interact. energy: -1.644 local terms energy: -58.935216 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -148.997702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.997702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.101729 (E_RNA) where: Base-Base interactions energy: -104.835 where: short stacking energy: -26.937 Base-Backbone interact. energy: -0.118 local terms energy: -47.149088 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -137.225509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.225509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.173976 (E_RNA) where: Base-Base interactions energy: -84.062 where: short stacking energy: -26.926 Base-Backbone interact. energy: -0.062 local terms energy: -58.286927 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -232.348372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.348372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.531534 (E_RNA) where: Base-Base interactions energy: -153.643 where: short stacking energy: -67.647 Base-Backbone interact. energy: -0.586 local terms energy: -78.670004 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -222.177767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.177767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.702040 (E_RNA) where: Base-Base interactions energy: -140.743 where: short stacking energy: -59.368 Base-Backbone interact. energy: 0.417 local terms energy: -82.376191 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -240.592193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.592193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.315347 (E_RNA) where: Base-Base interactions energy: -158.317 where: short stacking energy: -73.754 Base-Backbone interact. energy: -0.295 local terms energy: -82.704203 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -205.460755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.460755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.681768 (E_RNA) where: Base-Base interactions energy: -140.977 where: short stacking energy: -55.486 Base-Backbone interact. energy: -0.435 local terms energy: -64.270197 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -9.175 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -17.062 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: 1 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -192.414121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.414121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.562255 (E_RNA) where: Base-Base interactions energy: -127.245 where: short stacking energy: -53.441 Base-Backbone interact. energy: -2.370 local terms energy: -64.947284 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -15.536 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -196.186697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.186697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.213011 (E_RNA) where: Base-Base interactions energy: -132.211 where: short stacking energy: -54.754 Base-Backbone interact. energy: -0.295 local terms energy: -63.706936 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -145.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.101594 (E_RNA) where: Base-Base interactions energy: -94.652 where: short stacking energy: -39.288 Base-Backbone interact. energy: 1.178 local terms energy: -55.627014 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 3.536 (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: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -140.419005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.419005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.494812 (E_RNA) where: Base-Base interactions energy: -98.162 where: short stacking energy: -41.044 Base-Backbone interact. energy: -0.085 local terms energy: -47.966075 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -10.707 flat angles P-C4'-P energy: 3.208 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -231.018773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.018773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.161214 (E_RNA) where: Base-Base interactions energy: -152.630 where: short stacking energy: -63.346 Base-Backbone interact. energy: 0.276 local terms energy: -79.886320 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -250.126848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.126848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.525594 (E_RNA) where: Base-Base interactions energy: -166.273 where: short stacking energy: -77.390 Base-Backbone interact. energy: -0.303 local terms energy: -84.319714 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -216.791176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.791176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.735622 (E_RNA) where: Base-Base interactions energy: -154.118 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.379 local terms energy: -63.238710 where: bonds (distance) C4'-P energy: -8.883 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -14.429 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -201.236210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.236210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.923837 (E_RNA) where: Base-Base interactions energy: -127.719 where: short stacking energy: -47.287 Base-Backbone interact. energy: -0.670 local terms energy: -76.535586 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -187.751236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.751236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.341817 (E_RNA) where: Base-Base interactions energy: -124.636 where: short stacking energy: -46.846 Base-Backbone interact. energy: -0.080 local terms energy: -63.625421 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -11.314 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -181.513276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.513276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.043390 (E_RNA) where: Base-Base interactions energy: -120.604 where: short stacking energy: -44.390 Base-Backbone interact. energy: 1.369 local terms energy: -62.808659 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -10.530 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -159.699084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.699084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.788397 (E_RNA) where: Base-Base interactions energy: -109.932 where: short stacking energy: -47.631 Base-Backbone interact. energy: -0.267 local terms energy: -54.589027 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 5.089 (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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -133.081562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.081562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.941333 (E_RNA) where: Base-Base interactions energy: -93.940 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.385 local terms energy: -47.323319 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -3.227 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -245.023082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.023082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.121839 (E_RNA) where: Base-Base interactions energy: -159.000 where: short stacking energy: -77.529 Base-Backbone interact. energy: 0.028 local terms energy: -87.006643 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -221.297360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.297360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.525508 (E_RNA) where: Base-Base interactions energy: -143.326 where: short stacking energy: -57.767 Base-Backbone interact. energy: -0.816 local terms energy: -77.930735 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -209.503039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.503039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.110999 (E_RNA) where: Base-Base interactions energy: -138.365 where: short stacking energy: -58.457 Base-Backbone interact. energy: -0.263 local terms energy: -71.483084 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -11.757 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -211.667288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.667288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.103808 (E_RNA) where: Base-Base interactions energy: -143.831 where: short stacking energy: -61.191 Base-Backbone interact. energy: -0.667 local terms energy: -67.606527 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -17.735 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -179.259080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.259080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.292470 (E_RNA) where: Base-Base interactions energy: -131.264 where: short stacking energy: -48.375 Base-Backbone interact. energy: -0.445 local terms energy: -47.583086 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -191.002065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.002065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.050323 (E_RNA) where: Base-Base interactions energy: -120.082 where: short stacking energy: -42.574 Base-Backbone interact. energy: -0.281 local terms energy: -70.686817 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -170.892380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.892380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.358063 (E_RNA) where: Base-Base interactions energy: -117.852 where: short stacking energy: -38.920 Base-Backbone interact. energy: -0.139 local terms energy: -56.366725 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -124.407897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.407897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.341614 (E_RNA) where: Base-Base interactions energy: -80.156 where: short stacking energy: -22.969 Base-Backbone interact. energy: -0.409 local terms energy: -49.777381 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -9.291 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -231.193239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.193239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.644923 (E_RNA) where: Base-Base interactions energy: -154.682 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.358 local terms energy: -77.009714 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -220.314987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.314987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.419553 (E_RNA) where: Base-Base interactions energy: -151.095 where: short stacking energy: -65.152 Base-Backbone interact. energy: -0.589 local terms energy: -68.735470 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -211.946791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.440137 (E_RNA) where: Base-Base interactions energy: -136.037 where: short stacking energy: -55.877 Base-Backbone interact. energy: 1.725 local terms energy: -78.239870 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -192.992811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.992811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.690284 (E_RNA) where: Base-Base interactions energy: -136.225 where: short stacking energy: -57.834 Base-Backbone interact. energy: -0.224 local terms energy: -57.241145 where: bonds (distance) C4'-P energy: -6.610 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -204.380611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.380611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.019366 (E_RNA) where: Base-Base interactions energy: -126.750 where: short stacking energy: -49.469 Base-Backbone interact. energy: -0.711 local terms energy: -77.558748 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -173.902302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.902302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.607775 (E_RNA) where: Base-Base interactions energy: -114.239 where: short stacking energy: -37.465 Base-Backbone interact. energy: -0.081 local terms energy: -61.288002 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -15.148 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -166.367263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.367263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.847418 (E_RNA) where: Base-Base interactions energy: -120.916 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.584 local terms energy: -45.347281 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -126.012437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.012437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.761862 (E_RNA) where: Base-Base interactions energy: -80.687 where: short stacking energy: -24.916 Base-Backbone interact. energy: -0.321 local terms energy: -51.754488 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -241.909001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.909001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.367652 (E_RNA) where: Base-Base interactions energy: -163.987 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.287 local terms energy: -78.691555 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.459 (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: 4 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -214.134922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.134922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.176366 (E_RNA) where: Base-Base interactions energy: -145.000 where: short stacking energy: -62.224 Base-Backbone interact. energy: -0.373 local terms energy: -70.803265 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -205.851694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.851694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.715124 (E_RNA) where: Base-Base interactions energy: -135.124 where: short stacking energy: -55.623 Base-Backbone interact. energy: -0.100 local terms energy: -71.491102 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -204.643178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.643178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.799166 (E_RNA) where: Base-Base interactions energy: -131.463 where: short stacking energy: -52.827 Base-Backbone interact. energy: -0.513 local terms energy: -73.822400 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -193.590605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.590605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.400646 (E_RNA) where: Base-Base interactions energy: -126.784 where: short stacking energy: -45.011 Base-Backbone interact. energy: -0.452 local terms energy: -68.164796 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -161.916439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.916439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.308279 (E_RNA) where: Base-Base interactions energy: -110.922 where: short stacking energy: -37.730 Base-Backbone interact. energy: -0.422 local terms energy: -54.369208 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -194.952296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.952296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.838644 (E_RNA) where: Base-Base interactions energy: -131.026 where: short stacking energy: -50.360 Base-Backbone interact. energy: -0.490 local terms energy: -64.321845 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -137.730261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.730261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.614984 (E_RNA) where: Base-Base interactions energy: -89.825 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.205 local terms energy: -51.585015 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -9.894 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 3.885 (S_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: 383 Temperature: 0.900000 Total energy: -246.840071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.840071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.944199 (E_RNA) where: Base-Base interactions energy: -162.632 where: short stacking energy: -75.137 Base-Backbone interact. energy: -0.333 local terms energy: -83.979520 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -23.366 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -227.309295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.309295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.859905 (E_RNA) where: Base-Base interactions energy: -153.623 where: short stacking energy: -65.410 Base-Backbone interact. energy: -0.339 local terms energy: -73.897138 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -18.050 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: 3, replica: 5 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -201.391835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.391835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.616249 (E_RNA) where: Base-Base interactions energy: -137.520 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.229 local terms energy: -63.867207 where: bonds (distance) C4'-P energy: -9.289 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -11.624 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: 3 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -214.939243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.939243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.674482 (E_RNA) where: Base-Base interactions energy: -145.383 where: short stacking energy: -59.858 Base-Backbone interact. energy: -0.862 local terms energy: -69.938828 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -189.886653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.886653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.646045 (E_RNA) where: Base-Base interactions energy: -123.072 where: short stacking energy: -43.524 Base-Backbone interact. energy: -0.524 local terms energy: -68.049790 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -183.545856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.545856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.419019 (E_RNA) where: Base-Base interactions energy: -119.917 where: short stacking energy: -41.111 Base-Backbone interact. energy: -0.652 local terms energy: -63.849766 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -175.848503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.848503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.894050 (E_RNA) where: Base-Base interactions energy: -129.117 where: short stacking energy: -48.327 Base-Backbone interact. energy: -0.006 local terms energy: -50.544509 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -10.321 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -12.926 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -175.254178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.254178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.527446 (E_RNA) where: Base-Base interactions energy: -113.261 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.291 local terms energy: -66.976064 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -12.250 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -248.126603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.126603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.390087 (E_RNA) where: Base-Base interactions energy: -165.953 where: short stacking energy: -69.418 Base-Backbone interact. energy: -1.025 local terms energy: -81.644138 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 0.263 (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: 4 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -229.840900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.840900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.840900 (E_RNA) where: Base-Base interactions energy: -148.332 where: short stacking energy: -64.854 Base-Backbone interact. energy: -0.437 local terms energy: -81.071353 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -225.696619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.696619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.943651 (E_RNA) where: Base-Base interactions energy: -153.109 where: short stacking energy: -66.461 Base-Backbone interact. energy: -0.569 local terms energy: -75.432344 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -174.094209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.094209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.533185 (E_RNA) where: Base-Base interactions energy: -112.993 where: short stacking energy: -42.315 Base-Backbone interact. energy: 0.460 local terms energy: -63.000126 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -8.892 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: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -185.296294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.296294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.603755 (E_RNA) where: Base-Base interactions energy: -124.255 where: short stacking energy: -46.881 Base-Backbone interact. energy: -0.473 local terms energy: -61.876433 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -187.297725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.297725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.265014 (E_RNA) where: Base-Base interactions energy: -128.994 where: short stacking energy: -48.876 Base-Backbone interact. energy: -0.645 local terms energy: -58.625615 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -13.806 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -148.819028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.819028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.907108 (E_RNA) where: Base-Base interactions energy: -101.971 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.020 local terms energy: -53.927897 where: bonds (distance) C4'-P energy: -6.548 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -167.611210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.611210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.173173 (E_RNA) where: Base-Base interactions energy: -106.014 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.142 local terms energy: -67.017280 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -11.157 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 5.562 (S_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: 385 Temperature: 0.900000 Total energy: -245.219730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.219730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.412649 (E_RNA) where: Base-Base interactions energy: -165.565 where: short stacking energy: -78.872 Base-Backbone interact. energy: -0.365 local terms energy: -79.482303 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -224.587080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.587080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.322273 (E_RNA) where: Base-Base interactions energy: -149.778 where: short stacking energy: -65.434 Base-Backbone interact. energy: -0.441 local terms energy: -75.102936 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -19.930 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -217.026800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.026800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.851068 (E_RNA) where: Base-Base interactions energy: -141.832 where: short stacking energy: -58.888 Base-Backbone interact. energy: 0.490 local terms energy: -77.181082 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -197.833871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.833871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.044699 (E_RNA) where: Base-Base interactions energy: -130.108 where: short stacking energy: -54.981 Base-Backbone interact. energy: -0.820 local terms energy: -70.116376 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -15.204 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -184.162066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.162066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.689548 (E_RNA) where: Base-Base interactions energy: -129.027 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.195 local terms energy: -57.466937 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -10.287 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -183.509709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.509709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.544849 (E_RNA) where: Base-Base interactions energy: -124.751 where: short stacking energy: -44.920 Base-Backbone interact. energy: -1.914 local terms energy: -57.880395 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -11.084 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -139.316073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.316073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.043830 (E_RNA) where: Base-Base interactions energy: -94.086 where: short stacking energy: -29.529 Base-Backbone interact. energy: 1.217 local terms energy: -49.174954 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -1.962 tors. eta vs tors. theta energy: -6.067 Dist. restrs. and SS energy: 2.728 (S_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: 385 Temperature: 1.350000 Total energy: -163.149323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.149323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.447683 (E_RNA) where: Base-Base interactions energy: -111.616 where: short stacking energy: -44.374 Base-Backbone interact. energy: -0.210 local terms energy: -54.621400 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -231.774649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.774649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.352898 (E_RNA) where: Base-Base interactions energy: -152.470 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.348 local terms energy: -79.534402 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -21.422 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: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -243.429981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.429981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.440117 (E_RNA) where: Base-Base interactions energy: -156.758 where: short stacking energy: -71.852 Base-Backbone interact. energy: -0.203 local terms energy: -86.479121 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -21.617 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -223.672298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.672298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.842031 (E_RNA) where: Base-Base interactions energy: -143.911 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.245 local terms energy: -79.755805 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.170 (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: 2 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -190.417330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.417330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.702198 (E_RNA) where: Base-Base interactions energy: -133.950 where: short stacking energy: -56.845 Base-Backbone interact. energy: -0.276 local terms energy: -56.475782 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -13.615 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: 386 Temperature: 1.157143 Total energy: -175.340809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.340809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.571407 (E_RNA) where: Base-Base interactions energy: -113.816 where: short stacking energy: -51.138 Base-Backbone interact. energy: -0.538 local terms energy: -62.217411 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -161.128199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.128199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.951741 (E_RNA) where: Base-Base interactions energy: -111.910 where: short stacking energy: -38.955 Base-Backbone interact. energy: -0.239 local terms energy: -50.802044 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -6.623 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -154.903313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.903313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.547819 (E_RNA) where: Base-Base interactions energy: -103.475 where: short stacking energy: -40.765 Base-Backbone interact. energy: -0.017 local terms energy: -56.056325 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -146.757093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.757093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.632716 (E_RNA) where: Base-Base interactions energy: -93.187 where: short stacking energy: -45.327 Base-Backbone interact. energy: -0.162 local terms energy: -58.572813 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: 3.876 (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: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -234.120376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.120376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.177835 (E_RNA) where: Base-Base interactions energy: -151.858 where: short stacking energy: -65.384 Base-Backbone interact. energy: -0.853 local terms energy: -81.466699 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -221.502628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.502628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.260963 (E_RNA) where: Base-Base interactions energy: -145.294 where: short stacking energy: -62.763 Base-Backbone interact. energy: -0.587 local terms energy: -77.809079 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -14.397 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -226.232742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.232742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.590403 (E_RNA) where: Base-Base interactions energy: -148.337 where: short stacking energy: -64.768 Base-Backbone interact. energy: -0.469 local terms energy: -77.864489 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -181.038220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.038220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.004878 (E_RNA) where: Base-Base interactions energy: -117.518 where: short stacking energy: -50.388 Base-Backbone interact. energy: -0.556 local terms energy: -65.931714 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -10.621 Dist. restrs. and SS energy: 2.967 (S_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: 387 Temperature: 1.157143 Total energy: -188.541604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.541604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.289478 (E_RNA) where: Base-Base interactions energy: -124.287 where: short stacking energy: -46.374 Base-Backbone interact. energy: -0.201 local terms energy: -64.801032 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -171.967307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.967307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.800805 (E_RNA) where: Base-Base interactions energy: -116.139 where: short stacking energy: -43.590 Base-Backbone interact. energy: -0.191 local terms energy: -57.470587 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -11.778 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -182.930969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.930969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.689382 (E_RNA) where: Base-Base interactions energy: -128.821 where: short stacking energy: -52.842 Base-Backbone interact. energy: -0.198 local terms energy: -55.799113 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -126.660660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.660660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.216358 (E_RNA) where: Base-Base interactions energy: -85.810 where: short stacking energy: -29.441 Base-Backbone interact. energy: -0.212 local terms energy: -47.194583 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -234.693247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.693247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.693247 (E_RNA) where: Base-Base interactions energy: -159.418 where: short stacking energy: -68.937 Base-Backbone interact. energy: -0.674 local terms energy: -74.601151 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -213.877089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.877089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.958409 (E_RNA) where: Base-Base interactions energy: -141.336 where: short stacking energy: -52.702 Base-Backbone interact. energy: -0.238 local terms energy: -72.384168 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -9.375 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -219.737065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.737065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.809249 (E_RNA) where: Base-Base interactions energy: -145.122 where: short stacking energy: -61.939 Base-Backbone interact. energy: -0.343 local terms energy: -76.332723 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -12.245 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -181.975156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.975156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.562722 (E_RNA) where: Base-Base interactions energy: -117.883 where: short stacking energy: -46.353 Base-Backbone interact. energy: -1.141 local terms energy: -64.539036 where: bonds (distance) C4'-P energy: -13.136 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -9.128 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -183.450946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.450946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.526018 (E_RNA) where: Base-Base interactions energy: -117.682 where: short stacking energy: -42.623 Base-Backbone interact. energy: -0.762 local terms energy: -67.081316 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -9.312 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -172.012401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.012401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.184072 (E_RNA) where: Base-Base interactions energy: -114.510 where: short stacking energy: -41.936 Base-Backbone interact. energy: -0.051 local terms energy: -60.623172 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -10.029 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -164.585762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.585762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.435450 (E_RNA) where: Base-Base interactions energy: -98.125 where: short stacking energy: -41.437 Base-Backbone interact. energy: -0.305 local terms energy: -67.004750 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -129.451378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.451378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.112603 (E_RNA) where: Base-Base interactions energy: -88.210 where: short stacking energy: -27.034 Base-Backbone interact. energy: -0.375 local terms energy: -49.027503 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -3.770 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -234.443965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.443965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.748322 (E_RNA) where: Base-Base interactions energy: -156.967 where: short stacking energy: -66.851 Base-Backbone interact. energy: -0.528 local terms energy: -77.253270 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -17.499 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: 8 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -228.117946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.117946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.575212 (E_RNA) where: Base-Base interactions energy: -145.020 where: short stacking energy: -66.528 Base-Backbone interact. energy: -0.279 local terms energy: -83.276612 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -20.178 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: 3 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -210.857568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.857568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.973900 (E_RNA) where: Base-Base interactions energy: -135.437 where: short stacking energy: -52.689 Base-Backbone interact. energy: -0.312 local terms energy: -76.491823 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -193.014006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.014006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.378358 (E_RNA) where: Base-Base interactions energy: -128.113 where: short stacking energy: -53.880 Base-Backbone interact. energy: 1.546 local terms energy: -67.811837 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -13.414 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -184.032054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.032054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.693271 (E_RNA) where: Base-Base interactions energy: -125.401 where: short stacking energy: -48.671 Base-Backbone interact. energy: -0.561 local terms energy: -58.731531 where: bonds (distance) C4'-P energy: -11.678 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -161.452575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.452575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.911659 (E_RNA) where: Base-Base interactions energy: -98.105 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.006 local terms energy: -67.801191 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -9.177 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -170.313119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.313119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.037652 (E_RNA) where: Base-Base interactions energy: -113.105 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.776 local terms energy: -61.392092 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -132.785706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.785706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.189083 (E_RNA) where: Base-Base interactions energy: -85.585 where: short stacking energy: -41.032 Base-Backbone interact. energy: -0.116 local terms energy: -55.925525 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -10.097 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -225.513433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.513433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.738862 (E_RNA) where: Base-Base interactions energy: -151.619 where: short stacking energy: -67.154 Base-Backbone interact. energy: -0.562 local terms energy: -73.557801 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -15.618 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: 8 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -237.284596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.284596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.445518 (E_RNA) where: Base-Base interactions energy: -160.117 where: short stacking energy: -74.639 Base-Backbone interact. energy: -0.328 local terms energy: -77.000816 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -10.439 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -197.805800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.805800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.086452 (E_RNA) where: Base-Base interactions energy: -132.134 where: short stacking energy: -55.736 Base-Backbone interact. energy: 0.838 local terms energy: -67.790448 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -203.197188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.197188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.346454 (E_RNA) where: Base-Base interactions energy: -136.772 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.313 local terms energy: -66.261678 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -10.225 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -181.701400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.701400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.948881 (E_RNA) where: Base-Base interactions energy: -124.295 where: short stacking energy: -38.819 Base-Backbone interact. energy: 0.585 local terms energy: -58.237987 where: bonds (distance) C4'-P energy: -9.592 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -163.381622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.381622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.507914 (E_RNA) where: Base-Base interactions energy: -95.783 where: short stacking energy: -39.358 Base-Backbone interact. energy: 0.283 local terms energy: -72.008759 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -174.208012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.208012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.745298 (E_RNA) where: Base-Base interactions energy: -115.081 where: short stacking energy: -42.774 Base-Backbone interact. energy: -0.561 local terms energy: -60.103271 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -8.602 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -110.816409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.816409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.473164 (E_RNA) where: Base-Base interactions energy: -72.081 where: short stacking energy: -25.225 Base-Backbone interact. energy: 3.049 local terms energy: -51.042012 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -3.989 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -224.584500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.584500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.584500 (E_RNA) where: Base-Base interactions energy: -145.820 where: short stacking energy: -59.131 Base-Backbone interact. energy: -0.107 local terms energy: -78.657038 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -234.794036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.794036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.130767 (E_RNA) where: Base-Base interactions energy: -156.096 where: short stacking energy: -67.508 Base-Backbone interact. energy: 0.284 local terms energy: -79.779795 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -206.594336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.594336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.599683 (E_RNA) where: Base-Base interactions energy: -135.810 where: short stacking energy: -55.567 Base-Backbone interact. energy: -0.492 local terms energy: -70.297526 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -217.365193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.365193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.125719 (E_RNA) where: Base-Base interactions energy: -144.302 where: short stacking energy: -59.278 Base-Backbone interact. energy: -0.488 local terms energy: -73.336134 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -191.645246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.645246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.453168 (E_RNA) where: Base-Base interactions energy: -118.014 where: short stacking energy: -43.188 Base-Backbone interact. energy: -0.480 local terms energy: -73.958989 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -12.320 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: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -180.341683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.341683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.605769 (E_RNA) where: Base-Base interactions energy: -120.975 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.182 local terms energy: -67.817802 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -158.671583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.671583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.650012 (E_RNA) where: Base-Base interactions energy: -105.154 where: short stacking energy: -45.436 Base-Backbone interact. energy: -0.215 local terms energy: -58.280517 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -8.670 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -118.512731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.512731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.238126 (E_RNA) where: Base-Base interactions energy: -70.233 where: short stacking energy: -30.944 Base-Backbone interact. energy: 0.339 local terms energy: -63.187191 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 13.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -239.826798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.826798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.253302 (E_RNA) where: Base-Base interactions energy: -155.537 where: short stacking energy: -69.033 Base-Backbone interact. energy: -0.669 local terms energy: -84.210578 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -18.478 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -231.213222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.213222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.351873 (E_RNA) where: Base-Base interactions energy: -149.326 where: short stacking energy: -63.431 Base-Backbone interact. energy: -0.121 local terms energy: -81.905064 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -213.128609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.128609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.210375 (E_RNA) where: Base-Base interactions energy: -149.324 where: short stacking energy: -62.717 Base-Backbone interact. energy: 0.085 local terms energy: -63.972025 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -195.301253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.301253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.340985 (E_RNA) where: Base-Base interactions energy: -127.732 where: short stacking energy: -46.817 Base-Backbone interact. energy: -0.604 local terms energy: -67.005202 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -196.366441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.366441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.781654 (E_RNA) where: Base-Base interactions energy: -123.410 where: short stacking energy: -44.006 Base-Backbone interact. energy: -0.404 local terms energy: -72.967736 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -10.045 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -173.268180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.268180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.384789 (E_RNA) where: Base-Base interactions energy: -111.256 where: short stacking energy: -47.417 Base-Backbone interact. energy: -0.147 local terms energy: -71.051462 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -123.953501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.953501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.800939 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -25.408 Base-Backbone interact. energy: -0.610 local terms energy: -61.403666 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 7.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -140.582376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.582376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.458901 (E_RNA) where: Base-Base interactions energy: -102.902 where: short stacking energy: -41.792 Base-Backbone interact. energy: -0.077 local terms energy: -46.480585 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -234.719722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.719722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.863692 (E_RNA) where: Base-Base interactions energy: -152.193 where: short stacking energy: -66.510 Base-Backbone interact. energy: -0.407 local terms energy: -82.262901 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 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: -221.954984 (E_RNA) where: Base-Base interactions energy: -144.600 where: short stacking energy: -56.867 Base-Backbone interact. energy: -0.424 local terms energy: -76.931240 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -219.825286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.825286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.985705 (E_RNA) where: Base-Base interactions energy: -149.334 where: short stacking energy: -67.910 Base-Backbone interact. energy: 0.131 local terms energy: -70.781932 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -189.514596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.514596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.989376 (E_RNA) where: Base-Base interactions energy: -124.166 where: short stacking energy: -48.112 Base-Backbone interact. energy: -0.590 local terms energy: -65.233371 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -12.728 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -201.333864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.333864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.120485 (E_RNA) where: Base-Base interactions energy: -132.637 where: short stacking energy: -58.578 Base-Backbone interact. energy: -0.785 local terms energy: -68.698135 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -12.892 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: 7 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -136.111798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.111798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.304481 (E_RNA) where: Base-Base interactions energy: -94.647 where: short stacking energy: -28.412 Base-Backbone interact. energy: 0.094 local terms energy: -48.222615 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -179.460643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.460643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.662790 (E_RNA) where: Base-Base interactions energy: -122.298 where: short stacking energy: -43.715 Base-Backbone interact. energy: -0.700 local terms energy: -57.436302 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -9.951 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -144.110974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.110974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.328133 (E_RNA) where: Base-Base interactions energy: -104.226 where: short stacking energy: -29.520 Base-Backbone interact. energy: 0.711 local terms energy: -45.132384 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -5.994 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: -4.177 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -228.906315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.906315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.229282 (E_RNA) where: Base-Base interactions energy: -147.556 where: short stacking energy: -61.469 Base-Backbone interact. energy: -0.450 local terms energy: -81.223379 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -14.071 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -235.109517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.109517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.162357 (E_RNA) where: Base-Base interactions energy: -151.465 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.237 local terms energy: -83.459996 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -221.558239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.558239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.589735 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -58.816 Base-Backbone interact. energy: -0.647 local terms energy: -70.501049 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -205.320147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.320147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.430374 (E_RNA) where: Base-Base interactions energy: -136.232 where: short stacking energy: -52.155 Base-Backbone interact. energy: -0.834 local terms energy: -68.364135 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -10.586 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -199.678824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.678824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.778806 (E_RNA) where: Base-Base interactions energy: -131.706 where: short stacking energy: -52.786 Base-Backbone interact. energy: -0.869 local terms energy: -67.204617 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -14.477 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -119.330094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.330094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.566078 (E_RNA) where: Base-Base interactions energy: -75.334 where: short stacking energy: -27.067 Base-Backbone interact. energy: -0.533 local terms energy: -55.699030 where: bonds (distance) C4'-P energy: -9.450 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 12.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -187.182838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.182838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.546412 (E_RNA) where: Base-Base interactions energy: -129.224 where: short stacking energy: -48.034 Base-Backbone interact. energy: -0.685 local terms energy: -58.393972 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -11.110 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -125.664499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.664499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.806886 (E_RNA) where: Base-Base interactions energy: -70.205 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.567 local terms energy: -63.030597 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -217.429244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.429244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.670944 (E_RNA) where: Base-Base interactions energy: -136.941 where: short stacking energy: -47.094 Base-Backbone interact. energy: -0.753 local terms energy: -79.977036 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -224.567509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.567509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.644418 (E_RNA) where: Base-Base interactions energy: -150.405 where: short stacking energy: -62.573 Base-Backbone interact. energy: 0.051 local terms energy: -74.714860 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -7.560 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -222.268853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.679196 (E_RNA) where: Base-Base interactions energy: -150.797 where: short stacking energy: -65.153 Base-Backbone interact. energy: -1.091 local terms energy: -70.791808 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -196.765329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.765329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.025226 (E_RNA) where: Base-Base interactions energy: -130.207 where: short stacking energy: -49.612 Base-Backbone interact. energy: -0.126 local terms energy: -66.692918 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -12.553 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: 2 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -197.935559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.935559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.181762 (E_RNA) where: Base-Base interactions energy: -135.952 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.348 local terms energy: -61.881449 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -185.269911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.269911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.953528 (E_RNA) where: Base-Base interactions energy: -123.022 where: short stacking energy: -42.967 Base-Backbone interact. energy: -0.325 local terms energy: -63.115332 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -135.613112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.613112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.939661 (E_RNA) where: Base-Base interactions energy: -81.150 where: short stacking energy: -31.317 Base-Backbone interact. energy: -0.124 local terms energy: -59.665121 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -104.001276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.001276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.474477 (E_RNA) where: Base-Base interactions energy: -61.961 where: short stacking energy: -21.731 Base-Backbone interact. energy: -0.986 local terms energy: -47.528024 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -233.273178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.273178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.402077 (E_RNA) where: Base-Base interactions energy: -151.294 where: short stacking energy: -64.391 Base-Backbone interact. energy: -0.469 local terms energy: -81.696565 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -214.222240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.222240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.331506 (E_RNA) where: Base-Base interactions energy: -144.413 where: short stacking energy: -60.841 Base-Backbone interact. energy: -0.466 local terms energy: -69.453016 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -10.746 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -220.954790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.954790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.230818 (E_RNA) where: Base-Base interactions energy: -149.902 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.474 local terms energy: -70.885022 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -9.961 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -203.806739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.806739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.034744 (E_RNA) where: Base-Base interactions energy: -135.247 where: short stacking energy: -46.300 Base-Backbone interact. energy: -0.499 local terms energy: -68.288940 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -10.501 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -193.752039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.752039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.488910 (E_RNA) where: Base-Base interactions energy: -126.746 where: short stacking energy: -43.128 Base-Backbone interact. energy: 0.900 local terms energy: -68.643521 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -193.104727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.104727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.157114 (E_RNA) where: Base-Base interactions energy: -127.611 where: short stacking energy: -48.994 Base-Backbone interact. energy: -0.292 local terms energy: -66.356484 where: bonds (distance) C4'-P energy: -11.055 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -11.351 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -150.164232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.164232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.447951 (E_RNA) where: Base-Base interactions energy: -104.030 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.197 local terms energy: -50.338504 where: bonds (distance) C4'-P energy: -8.842 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -134.902633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.902633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.874201 (E_RNA) where: Base-Base interactions energy: -77.402 where: short stacking energy: -25.946 Base-Backbone interact. energy: -0.598 local terms energy: -60.874618 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -9.868 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -7.426 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: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -221.886567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.886567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.079396 (E_RNA) where: Base-Base interactions energy: -150.055 where: short stacking energy: -62.572 Base-Backbone interact. energy: -0.409 local terms energy: -71.615302 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -17.120 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -206.556795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.556795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.131540 (E_RNA) where: Base-Base interactions energy: -134.988 where: short stacking energy: -59.397 Base-Backbone interact. energy: -0.214 local terms energy: -71.929552 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -233.943015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.943015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.299409 (E_RNA) where: Base-Base interactions energy: -151.179 where: short stacking energy: -69.804 Base-Backbone interact. energy: -0.821 local terms energy: -83.299657 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -18.057 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -214.064905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.064905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.199477 (E_RNA) where: Base-Base interactions energy: -141.468 where: short stacking energy: -55.602 Base-Backbone interact. energy: -0.661 local terms energy: -72.070302 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -204.228070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.228070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.415074 (E_RNA) where: Base-Base interactions energy: -131.163 where: short stacking energy: -47.938 Base-Backbone interact. energy: -1.233 local terms energy: -72.019472 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -188.776138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.776138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.864353 (E_RNA) where: Base-Base interactions energy: -121.024 where: short stacking energy: -45.131 Base-Backbone interact. energy: -0.943 local terms energy: -67.896620 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -133.508385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.508385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.480479 (E_RNA) where: Base-Base interactions energy: -94.944 where: short stacking energy: -32.284 Base-Backbone interact. energy: -0.378 local terms energy: -43.613438 where: bonds (distance) C4'-P energy: -6.065 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -112.581065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.581065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.388267 (E_RNA) where: Base-Base interactions energy: -67.444 where: short stacking energy: -24.158 Base-Backbone interact. energy: -0.336 local terms energy: -51.607723 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: 0.851 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 6.807 (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: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -235.617995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.617995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.931228 (E_RNA) where: Base-Base interactions energy: -153.230 where: short stacking energy: -69.768 Base-Backbone interact. energy: -0.585 local terms energy: -82.847642 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -222.787597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.787597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.934978 (E_RNA) where: Base-Base interactions energy: -142.749 where: short stacking energy: -57.762 Base-Backbone interact. energy: -0.660 local terms energy: -79.525847 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -14.879 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: 4 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -221.947843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.947843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.366286 (E_RNA) where: Base-Base interactions energy: -148.217 where: short stacking energy: -66.407 Base-Backbone interact. energy: 0.849 local terms energy: -74.998597 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -206.763888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.763888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.541035 (E_RNA) where: Base-Base interactions energy: -141.080 where: short stacking energy: -53.796 Base-Backbone interact. energy: -0.639 local terms energy: -65.849447 where: bonds (distance) C4'-P energy: -11.152 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -190.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.782580 (E_RNA) where: Base-Base interactions energy: -133.750 where: short stacking energy: -49.880 Base-Backbone interact. energy: -0.627 local terms energy: -56.405529 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -8.224 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -11.277 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: 2 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -182.575271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.575271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.516774 (E_RNA) where: Base-Base interactions energy: -118.735 where: short stacking energy: -44.259 Base-Backbone interact. energy: -0.738 local terms energy: -64.575729 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -13.167 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -158.024095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.024095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.652295 (E_RNA) where: Base-Base interactions energy: -103.731 where: short stacking energy: -35.008 Base-Backbone interact. energy: -0.225 local terms energy: -59.029053 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -110.707070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.707070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.665687 (E_RNA) where: Base-Base interactions energy: -68.224 where: short stacking energy: -31.030 Base-Backbone interact. energy: -0.270 local terms energy: -51.171299 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -10.107 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -239.027458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.027458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.721769 (E_RNA) where: Base-Base interactions energy: -150.225 where: short stacking energy: -65.085 Base-Backbone interact. energy: 0.061 local terms energy: -89.707013 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -238.170866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.170866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.387908 (E_RNA) where: Base-Base interactions energy: -158.077 where: short stacking energy: -74.110 Base-Backbone interact. energy: -0.079 local terms energy: -80.232441 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -207.777822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.777822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.970196 (E_RNA) where: Base-Base interactions energy: -139.774 where: short stacking energy: -58.710 Base-Backbone interact. energy: -0.432 local terms energy: -67.764782 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -210.964597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.964597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.177782 (E_RNA) where: Base-Base interactions energy: -141.764 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.419 local terms energy: -68.994976 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -196.414840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.414840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.819843 (E_RNA) where: Base-Base interactions energy: -126.172 where: short stacking energy: -44.436 Base-Backbone interact. energy: -0.318 local terms energy: -70.329566 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -9.665 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -189.165157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.165157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.754375 (E_RNA) where: Base-Base interactions energy: -124.853 where: short stacking energy: -44.104 Base-Backbone interact. energy: -1.001 local terms energy: -63.900583 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -13.236 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: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -154.981103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.981103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.976556 (E_RNA) where: Base-Base interactions energy: -109.537 where: short stacking energy: -38.074 Base-Backbone interact. energy: 0.203 local terms energy: -46.642303 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.995 (S_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: 399 Temperature: 1.350000 Total energy: -143.388182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.388182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.567169 (E_RNA) where: Base-Base interactions energy: -92.091 where: short stacking energy: -24.115 Base-Backbone interact. energy: -0.274 local terms energy: -59.896414 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -241.611328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.611328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.081565 (E_RNA) where: Base-Base interactions energy: -160.103 where: short stacking energy: -66.944 Base-Backbone interact. energy: -0.629 local terms energy: -81.350258 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -229.924529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.924529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.782908 (E_RNA) where: Base-Base interactions energy: -154.791 where: short stacking energy: -66.442 Base-Backbone interact. energy: -0.592 local terms energy: -75.724443 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -216.538117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.538117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.796357 (E_RNA) where: Base-Base interactions energy: -145.956 where: short stacking energy: -57.991 Base-Backbone interact. energy: 3.294 local terms energy: -74.135193 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -18.020 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: 3 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -212.792727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.792727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.183930 (E_RNA) where: Base-Base interactions energy: -146.823 where: short stacking energy: -58.694 Base-Backbone interact. energy: 0.100 local terms energy: -66.460500 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -15.712 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -194.174659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.174659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.175292 (E_RNA) where: Base-Base interactions energy: -127.175 where: short stacking energy: -50.021 Base-Backbone interact. energy: -0.883 local terms energy: -67.117157 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -182.168656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.168656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.404889 (E_RNA) where: Base-Base interactions energy: -125.366 where: short stacking energy: -43.584 Base-Backbone interact. energy: 0.866 local terms energy: -58.905157 where: bonds (distance) C4'-P energy: -9.922 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -9.436 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -149.332158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.332158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.450436 (E_RNA) where: Base-Base interactions energy: -103.538 where: short stacking energy: -29.856 Base-Backbone interact. energy: -0.351 local terms energy: -52.561989 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -129.490706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.490706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.073180 (E_RNA) where: Base-Base interactions energy: -86.890 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.561 local terms energy: -44.621771 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -3.252 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -5.050 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -241.853024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.853024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.857772 (E_RNA) where: Base-Base interactions energy: -163.217 where: short stacking energy: -73.863 Base-Backbone interact. energy: -0.580 local terms energy: -78.060707 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -17.927 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: 5 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -212.623056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.623056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.139722 (E_RNA) where: Base-Base interactions energy: -144.858 where: short stacking energy: -55.995 Base-Backbone interact. energy: -0.546 local terms energy: -68.734924 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -11.347 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -14.703 Dist. restrs. and SS energy: 1.517 (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: 8 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -213.483786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.483786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.189709 (E_RNA) where: Base-Base interactions energy: -141.940 where: short stacking energy: -67.258 Base-Backbone interact. energy: 0.056 local terms energy: -74.979044 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -204.241936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.241936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.779400 (E_RNA) where: Base-Base interactions energy: -125.819 where: short stacking energy: -49.440 Base-Backbone interact. energy: -0.744 local terms energy: -79.216957 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -201.057430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.057430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.175829 (E_RNA) where: Base-Base interactions energy: -128.570 where: short stacking energy: -46.881 Base-Backbone interact. energy: -0.826 local terms energy: -71.780364 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -11.666 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: 1 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -191.994975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.994975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.361877 (E_RNA) where: Base-Base interactions energy: -126.453 where: short stacking energy: -49.217 Base-Backbone interact. energy: -0.214 local terms energy: -67.025193 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -134.472033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.472033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.067983 (E_RNA) where: Base-Base interactions energy: -87.273 where: short stacking energy: -37.308 Base-Backbone interact. energy: 2.204 local terms energy: -52.850891 where: bonds (distance) C4'-P energy: -12.703 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -156.676137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.676137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.650094 (E_RNA) where: Base-Base interactions energy: -105.151 where: short stacking energy: -42.563 Base-Backbone interact. energy: -0.387 local terms energy: -54.111809 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -230.437758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.437758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671136 (E_RNA) where: Base-Base interactions energy: -146.936 where: short stacking energy: -61.327 Base-Backbone interact. energy: -0.667 local terms energy: -83.068435 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -224.029211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.029211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.998645 (E_RNA) where: Base-Base interactions energy: -147.961 where: short stacking energy: -67.537 Base-Backbone interact. energy: -0.359 local terms energy: -76.678402 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -16.448 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -210.461369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.461369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.909795 (E_RNA) where: Base-Base interactions energy: -133.563 where: short stacking energy: -50.600 Base-Backbone interact. energy: -0.907 local terms energy: -76.439478 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -14.130 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: 8 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -208.811868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.811868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.875864 (E_RNA) where: Base-Base interactions energy: -149.242 where: short stacking energy: -61.998 Base-Backbone interact. energy: -0.552 local terms energy: -68.620286 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -11.395 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -190.590141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.590141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.895177 (E_RNA) where: Base-Base interactions energy: -123.025 where: short stacking energy: -40.066 Base-Backbone interact. energy: -0.168 local terms energy: -67.945754 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -194.701425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.701425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.074006 (E_RNA) where: Base-Base interactions energy: -131.225 where: short stacking energy: -46.387 Base-Backbone interact. energy: -0.628 local terms energy: -63.220721 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -7.487 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -167.106451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.106451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.377666 (E_RNA) where: Base-Base interactions energy: -119.374 where: short stacking energy: -45.246 Base-Backbone interact. energy: -0.167 local terms energy: -53.837038 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -11.850 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -137.238732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.238732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.299264 (E_RNA) where: Base-Base interactions energy: -99.087 where: short stacking energy: -38.997 Base-Backbone interact. energy: 1.328 local terms energy: -46.997865 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -6.687 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -5.591 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -228.933604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.933604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.808415 (E_RNA) where: Base-Base interactions energy: -148.467 where: short stacking energy: -61.018 Base-Backbone interact. energy: -0.337 local terms energy: -81.004665 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -14.090 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -231.909263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.909263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.566324 (E_RNA) where: Base-Base interactions energy: -152.016 where: short stacking energy: -74.746 Base-Backbone interact. energy: -0.492 local terms energy: -80.058293 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -17.900 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: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -217.033410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.033410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.144154 (E_RNA) where: Base-Base interactions energy: -145.981 where: short stacking energy: -60.635 Base-Backbone interact. energy: -1.026 local terms energy: -70.136867 where: bonds (distance) C4'-P energy: -11.166 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -202.176013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.176013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.393084 (E_RNA) where: Base-Base interactions energy: -133.392 where: short stacking energy: -52.138 Base-Backbone interact. energy: 0.096 local terms energy: -69.097489 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -14.592 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: 8 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -195.092280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.092280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.255413 (E_RNA) where: Base-Base interactions energy: -138.466 where: short stacking energy: -52.568 Base-Backbone interact. energy: -0.536 local terms energy: -65.407851 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -13.051 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -180.950819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.950819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.736887 (E_RNA) where: Base-Base interactions energy: -123.570 where: short stacking energy: -47.981 Base-Backbone interact. energy: -0.743 local terms energy: -59.424252 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 2.786 (S_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: 403 Temperature: 1.285714 Total energy: -138.559341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.559341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.244401 (E_RNA) where: Base-Base interactions energy: -101.130 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.155 local terms energy: -41.959344 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -12.529 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -2.172 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -136.687779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.687779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.036944 (E_RNA) where: Base-Base interactions energy: -87.414 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.307 local terms energy: -52.315593 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 3.349 (S_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: 404 Temperature: 0.900000 Total energy: -234.737444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.737444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.242941 (E_RNA) where: Base-Base interactions energy: -151.856 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.250 local terms energy: -83.136966 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -18.860 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -225.396249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.396249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.080091 (E_RNA) where: Base-Base interactions energy: -149.760 where: short stacking energy: -64.756 Base-Backbone interact. energy: -0.882 local terms energy: -76.438299 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 1.684 (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: 404 Temperature: 1.028571 Total energy: -225.831090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.831090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.151640 (E_RNA) where: Base-Base interactions energy: -147.759 where: short stacking energy: -64.021 Base-Backbone interact. energy: -1.327 local terms energy: -77.066000 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -202.336782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.336782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.652385 (E_RNA) where: Base-Base interactions energy: -137.005 where: short stacking energy: -54.227 Base-Backbone interact. energy: -0.319 local terms energy: -65.328701 where: bonds (distance) C4'-P energy: -8.804 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -12.860 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -190.632119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.632119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.806835 (E_RNA) where: Base-Base interactions energy: -128.564 where: short stacking energy: -47.564 Base-Backbone interact. energy: -0.539 local terms energy: -61.728041 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -11.078 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -193.897922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.897922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.069124 (E_RNA) where: Base-Base interactions energy: -131.342 where: short stacking energy: -53.126 Base-Backbone interact. energy: -0.325 local terms energy: -64.188570 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -154.113195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.113195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.411840 (E_RNA) where: Base-Base interactions energy: -101.831 where: short stacking energy: -35.875 Base-Backbone interact. energy: -0.375 local terms energy: -56.423755 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -5.192 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -151.742270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.742270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.354320 (E_RNA) where: Base-Base interactions energy: -109.316 where: short stacking energy: -40.050 Base-Backbone interact. energy: -0.212 local terms energy: -50.569413 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -8.311 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -228.691363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.691363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.846829 (E_RNA) where: Base-Base interactions energy: -151.812 where: short stacking energy: -68.203 Base-Backbone interact. energy: -0.100 local terms energy: -76.934710 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -218.093453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.093453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.591855 (E_RNA) where: Base-Base interactions energy: -146.398 where: short stacking energy: -61.347 Base-Backbone interact. energy: -0.270 local terms energy: -72.924212 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -13.738 Dist. restrs. and SS energy: 1.498 (S_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: 405 Temperature: 1.028571 Total energy: -215.271060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.271060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.705695 (E_RNA) where: Base-Base interactions energy: -148.514 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.829 local terms energy: -66.362808 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -9.820 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -188.793545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.793545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.123057 (E_RNA) where: Base-Base interactions energy: -127.431 where: short stacking energy: -49.634 Base-Backbone interact. energy: -0.544 local terms energy: -61.148092 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -13.938 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: 1 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -192.500479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.500479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.691811 (E_RNA) where: Base-Base interactions energy: -133.464 where: short stacking energy: -52.257 Base-Backbone interact. energy: -0.153 local terms energy: -60.230031 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -16.764 Dist. restrs. and SS energy: 1.191 (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: 8 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -189.527248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.527248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.180840 (E_RNA) where: Base-Base interactions energy: -134.337 where: short stacking energy: -51.331 Base-Backbone interact. energy: -0.250 local terms energy: -63.518997 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.925 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -171.257953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.257953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.684574 (E_RNA) where: Base-Base interactions energy: -119.795 where: short stacking energy: -44.154 Base-Backbone interact. energy: 0.297 local terms energy: -55.641965 where: bonds (distance) C4'-P energy: -6.103 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -152.140840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.140840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.561325 (E_RNA) where: Base-Base interactions energy: -98.443 where: short stacking energy: -27.217 Base-Backbone interact. energy: -0.168 local terms energy: -58.310992 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -221.983713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.983713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.530094 (E_RNA) where: Base-Base interactions energy: -144.115 where: short stacking energy: -66.472 Base-Backbone interact. energy: -0.273 local terms energy: -78.142300 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -18.572 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: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -223.562530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.562530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.522997 (E_RNA) where: Base-Base interactions energy: -149.086 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.469 local terms energy: -74.968069 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -14.940 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -220.811843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.811843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.138218 (E_RNA) where: Base-Base interactions energy: -147.437 where: short stacking energy: -54.132 Base-Backbone interact. energy: -0.887 local terms energy: -72.814319 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -204.650259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.650259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.698485 (E_RNA) where: Base-Base interactions energy: -137.966 where: short stacking energy: -49.324 Base-Backbone interact. energy: -0.569 local terms energy: -66.163782 where: bonds (distance) C4'-P energy: -12.495 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -9.851 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: 8 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -178.063284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.063284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.802535 (E_RNA) where: Base-Base interactions energy: -116.608 where: short stacking energy: -46.697 Base-Backbone interact. energy: -0.188 local terms energy: -62.423919 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -173.239859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.239859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.003786 (E_RNA) where: Base-Base interactions energy: -120.018 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.050 local terms energy: -55.255683 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -133.458689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.458689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.764159 (E_RNA) where: Base-Base interactions energy: -81.644 where: short stacking energy: -25.326 Base-Backbone interact. energy: -0.527 local terms energy: -61.592969 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -179.083534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.083534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.326742 (E_RNA) where: Base-Base interactions energy: -123.067 where: short stacking energy: -43.419 Base-Backbone interact. energy: -0.327 local terms energy: -58.211399 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -218.176425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.176425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.530961 (E_RNA) where: Base-Base interactions energy: -143.855 where: short stacking energy: -64.355 Base-Backbone interact. energy: 0.017 local terms energy: -76.693479 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -18.769 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -216.492836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.492836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.811673 (E_RNA) where: Base-Base interactions energy: -138.448 where: short stacking energy: -53.843 Base-Backbone interact. energy: -0.730 local terms energy: -77.634052 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -216.838279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.878736 (E_RNA) where: Base-Base interactions energy: -141.855 where: short stacking energy: -55.487 Base-Backbone interact. energy: 0.204 local terms energy: -75.227612 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -11.499 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -18.725 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: 2 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -208.602170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.602170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.117555 (E_RNA) where: Base-Base interactions energy: -140.413 where: short stacking energy: -53.846 Base-Backbone interact. energy: -0.729 local terms energy: -67.976034 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -197.084104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.084104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.183928 (E_RNA) where: Base-Base interactions energy: -133.629 where: short stacking energy: -47.042 Base-Backbone interact. energy: -0.509 local terms energy: -63.840941 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -196.541734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.541734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.675822 (E_RNA) where: Base-Base interactions energy: -131.959 where: short stacking energy: -53.329 Base-Backbone interact. energy: -0.311 local terms energy: -65.405138 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -130.493795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.493795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.070189 (E_RNA) where: Base-Base interactions energy: -84.860 where: short stacking energy: -22.528 Base-Backbone interact. energy: -1.043 local terms energy: -51.167130 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -5.305 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -4.998 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: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -193.613897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.613897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.778080 (E_RNA) where: Base-Base interactions energy: -131.005 where: short stacking energy: -48.759 Base-Backbone interact. energy: 1.431 local terms energy: -66.056338 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -222.408565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.408565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.648791 (E_RNA) where: Base-Base interactions energy: -140.667 where: short stacking energy: -58.527 Base-Backbone interact. energy: -0.794 local terms energy: -81.187481 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -15.826 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: 4 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -221.601988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.601988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.419262 (E_RNA) where: Base-Base interactions energy: -141.867 where: short stacking energy: -60.770 Base-Backbone interact. energy: -0.325 local terms energy: -80.227274 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -213.850781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.850781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.201130 (E_RNA) where: Base-Base interactions energy: -139.532 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.601 local terms energy: -74.067698 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -12.037 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: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -206.543980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.543980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.789832 (E_RNA) where: Base-Base interactions energy: -128.684 where: short stacking energy: -51.515 Base-Backbone interact. energy: -0.407 local terms energy: -77.698258 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -196.042269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.042269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.063550 (E_RNA) where: Base-Base interactions energy: -133.206 where: short stacking energy: -56.459 Base-Backbone interact. energy: -0.410 local terms energy: -64.610987 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -207.359862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.359862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.635863 (E_RNA) where: Base-Base interactions energy: -140.277 where: short stacking energy: -54.843 Base-Backbone interact. energy: -0.257 local terms energy: -67.101764 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -183.547954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.547954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.826690 (E_RNA) where: Base-Base interactions energy: -117.987 where: short stacking energy: -46.551 Base-Backbone interact. energy: 0.717 local terms energy: -66.556686 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -11.167 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: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -128.033963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.033963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.627197 (E_RNA) where: Base-Base interactions energy: -88.623 where: short stacking energy: -29.503 Base-Backbone interact. energy: -0.471 local terms energy: -44.533305 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -10.540 flat angles C4'-P-C4' energy: -6.814 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -217.703500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.703500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.102442 (E_RNA) where: Base-Base interactions energy: -140.902 where: short stacking energy: -54.096 Base-Backbone interact. energy: -1.081 local terms energy: -76.118935 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -15.030 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: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -212.784722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.784722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.117584 (E_RNA) where: Base-Base interactions energy: -135.359 where: short stacking energy: -55.585 Base-Backbone interact. energy: -0.403 local terms energy: -80.356054 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 3.333 (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: 409 Temperature: 1.028571 Total energy: -206.329104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.329104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.770603 (E_RNA) where: Base-Base interactions energy: -137.645 where: short stacking energy: -55.416 Base-Backbone interact. energy: -0.734 local terms energy: -68.391490 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -14.395 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -203.362296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.362296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.697237 (E_RNA) where: Base-Base interactions energy: -138.540 where: short stacking energy: -55.753 Base-Backbone interact. energy: -0.228 local terms energy: -67.725770 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -203.025975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.025975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.041263 (E_RNA) where: Base-Base interactions energy: -139.856 where: short stacking energy: -56.727 Base-Backbone interact. energy: -0.306 local terms energy: -62.958705 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -9.850 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -200.244181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.244181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.190465 (E_RNA) where: Base-Base interactions energy: -132.661 where: short stacking energy: -53.479 Base-Backbone interact. energy: -0.235 local terms energy: -68.455756 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -204.955148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.955148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.298240 (E_RNA) where: Base-Base interactions energy: -131.551 where: short stacking energy: -53.079 Base-Backbone interact. energy: -0.216 local terms energy: -73.530675 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -11.590 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: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -124.275708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.275708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.669150 (E_RNA) where: Base-Base interactions energy: -83.359 where: short stacking energy: -30.827 Base-Backbone interact. energy: -0.635 local terms energy: -45.675178 where: bonds (distance) C4'-P energy: -6.738 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -221.221744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.221744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.621849 (E_RNA) where: Base-Base interactions energy: -142.216 where: short stacking energy: -55.921 Base-Backbone interact. energy: -1.481 local terms energy: -77.924525 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -217.464384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.464384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.228017 (E_RNA) where: Base-Base interactions energy: -159.152 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.219 local terms energy: -60.268640 where: bonds (distance) C4'-P energy: -8.117 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -207.140832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.140832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.416031 (E_RNA) where: Base-Base interactions energy: -134.506 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.387 local terms energy: -72.523720 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -199.230551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.230551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.560834 (E_RNA) where: Base-Base interactions energy: -134.943 where: short stacking energy: -50.594 Base-Backbone interact. energy: -0.532 local terms energy: -67.115611 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -194.924487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.924487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.986196 (E_RNA) where: Base-Base interactions energy: -127.303 where: short stacking energy: -45.058 Base-Backbone interact. energy: -0.391 local terms energy: -67.292645 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -197.022785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.022785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.386763 (E_RNA) where: Base-Base interactions energy: -128.363 where: short stacking energy: -49.989 Base-Backbone interact. energy: -0.225 local terms energy: -69.798300 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 1.364 (S_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: 410 Temperature: 1.285714 Total energy: -181.184319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.184319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.579887 (E_RNA) where: Base-Base interactions energy: -124.226 where: short stacking energy: -43.690 Base-Backbone interact. energy: -0.037 local terms energy: -57.772687 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -108.460026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.460026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.708271 (E_RNA) where: Base-Base interactions energy: -85.665 where: short stacking energy: -23.774 Base-Backbone interact. energy: -1.184 local terms energy: -29.609612 where: bonds (distance) C4'-P energy: -6.312 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -2.247 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: 1.896 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -215.816293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.816293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.230652 (E_RNA) where: Base-Base interactions energy: -139.586 where: short stacking energy: -53.866 Base-Backbone interact. energy: -1.435 local terms energy: -75.209854 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -244.651282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.651282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.855319 (E_RNA) where: Base-Base interactions energy: -153.708 where: short stacking energy: -69.290 Base-Backbone interact. energy: -0.438 local terms energy: -90.709653 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -209.992586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.992586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.681857 (E_RNA) where: Base-Base interactions energy: -137.890 where: short stacking energy: -52.437 Base-Backbone interact. energy: -0.330 local terms energy: -73.902732 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -198.995893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.995893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.152462 (E_RNA) where: Base-Base interactions energy: -129.003 where: short stacking energy: -50.457 Base-Backbone interact. energy: -0.564 local terms energy: -72.641705 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -202.801925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.801925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.146565 (E_RNA) where: Base-Base interactions energy: -127.669 where: short stacking energy: -50.294 Base-Backbone interact. energy: -0.570 local terms energy: -74.908082 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -13.556 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: 7 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -194.197962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.197962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.411849 (E_RNA) where: Base-Base interactions energy: -125.265 where: short stacking energy: -58.513 Base-Backbone interact. energy: -0.090 local terms energy: -70.056693 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -12.445 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -194.401683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.401683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.093390 (E_RNA) where: Base-Base interactions energy: -130.231 where: short stacking energy: -46.147 Base-Backbone interact. energy: -0.192 local terms energy: -66.778546 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -114.113981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.113981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.593863 (E_RNA) where: Base-Base interactions energy: -64.479 where: short stacking energy: -27.093 Base-Backbone interact. energy: -0.359 local terms energy: -58.890099 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -244.852133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.852133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.971602 (E_RNA) where: Base-Base interactions energy: -160.955 where: short stacking energy: -71.941 Base-Backbone interact. energy: 0.599 local terms energy: -84.615257 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -215.151836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.151836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.418625 (E_RNA) where: Base-Base interactions energy: -136.146 where: short stacking energy: -55.461 Base-Backbone interact. energy: -0.702 local terms energy: -78.570465 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -204.591006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.591006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.127607 (E_RNA) where: Base-Base interactions energy: -145.403 where: short stacking energy: -58.591 Base-Backbone interact. energy: -0.499 local terms energy: -68.000082 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -16.706 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -226.038352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.038352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.376591 (E_RNA) where: Base-Base interactions energy: -153.037 where: short stacking energy: -66.694 Base-Backbone interact. energy: -0.269 local terms energy: -74.070529 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -19.064 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -197.761428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.761428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.406392 (E_RNA) where: Base-Base interactions energy: -122.741 where: short stacking energy: -39.945 Base-Backbone interact. energy: -0.115 local terms energy: -76.550616 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -179.063333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.063333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.053243 (E_RNA) where: Base-Base interactions energy: -119.138 where: short stacking energy: -44.713 Base-Backbone interact. energy: -0.534 local terms energy: -61.380806 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -10.488 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -179.651283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.651283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.870522 (E_RNA) where: Base-Base interactions energy: -122.550 where: short stacking energy: -39.996 Base-Backbone interact. energy: -0.147 local terms energy: -57.173879 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -7.934 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: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -123.032137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.032137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.151737 (E_RNA) where: Base-Base interactions energy: -83.385 where: short stacking energy: -33.065 Base-Backbone interact. energy: 0.117 local terms energy: -48.144653 where: bonds (distance) C4'-P energy: -9.598 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -240.710490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.710490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.830204 (E_RNA) where: Base-Base interactions energy: -154.542 where: short stacking energy: -68.105 Base-Backbone interact. energy: -0.028 local terms energy: -86.259746 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -219.673449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.673449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.897618 (E_RNA) where: Base-Base interactions energy: -147.254 where: short stacking energy: -61.372 Base-Backbone interact. energy: -0.608 local terms energy: -72.035676 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -216.862261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.862261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.237184 (E_RNA) where: Base-Base interactions energy: -144.795 where: short stacking energy: -57.255 Base-Backbone interact. energy: -1.042 local terms energy: -74.468090 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -15.578 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -209.748578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.748578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.699909 (E_RNA) where: Base-Base interactions energy: -135.703 where: short stacking energy: -53.439 Base-Backbone interact. energy: -0.827 local terms energy: -74.757069 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -175.403561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.403561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.826855 (E_RNA) where: Base-Base interactions energy: -114.747 where: short stacking energy: -38.014 Base-Backbone interact. energy: -0.069 local terms energy: -61.010953 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -14.825 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -175.722104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.722104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.181421 (E_RNA) where: Base-Base interactions energy: -110.030 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.209 local terms energy: -67.942809 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -14.041 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -174.247354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.247354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.900183 (E_RNA) where: Base-Base interactions energy: -114.671 where: short stacking energy: -42.393 Base-Backbone interact. energy: -0.599 local terms energy: -60.629684 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 1.653 (S_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: 413 Temperature: 1.350000 Total energy: -118.385936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.385936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.120128 (E_RNA) where: Base-Base interactions energy: -78.775 where: short stacking energy: -28.800 Base-Backbone interact. energy: 0.043 local terms energy: -46.334025 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -234.400894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.400894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.538778 (E_RNA) where: Base-Base interactions energy: -159.049 where: short stacking energy: -73.358 Base-Backbone interact. energy: -0.418 local terms energy: -75.071539 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -210.772512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.772512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.839185 (E_RNA) where: Base-Base interactions energy: -139.836 where: short stacking energy: -58.558 Base-Backbone interact. energy: -0.904 local terms energy: -70.099247 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -219.217343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.217343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.897313 (E_RNA) where: Base-Base interactions energy: -147.166 where: short stacking energy: -57.582 Base-Backbone interact. energy: -0.476 local terms energy: -73.255610 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 1.680 (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: 8 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -216.302716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.302716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.778530 (E_RNA) where: Base-Base interactions energy: -142.830 where: short stacking energy: -59.425 Base-Backbone interact. energy: -0.507 local terms energy: -75.517141 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -200.646376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.646376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.954821 (E_RNA) where: Base-Base interactions energy: -134.123 where: short stacking energy: -48.914 Base-Backbone interact. energy: -0.317 local terms energy: -67.247516 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -187.807163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.807163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.240699 (E_RNA) where: Base-Base interactions energy: -122.948 where: short stacking energy: -45.712 Base-Backbone interact. energy: -0.128 local terms energy: -65.165471 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -176.469223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.469223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.891860 (E_RNA) where: Base-Base interactions energy: -123.489 where: short stacking energy: -40.604 Base-Backbone interact. energy: 2.138 local terms energy: -55.540902 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -110.661301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.661301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.059215 (E_RNA) where: Base-Base interactions energy: -77.895 where: short stacking energy: -23.414 Base-Backbone interact. energy: -0.415 local terms energy: -50.748966 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -8.802 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -231.327088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.327088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455037 (E_RNA) where: Base-Base interactions energy: -150.811 where: short stacking energy: -67.512 Base-Backbone interact. energy: -0.237 local terms energy: -80.406740 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.203 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -223.865268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.865268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.168440 (E_RNA) where: Base-Base interactions energy: -152.736 where: short stacking energy: -59.562 Base-Backbone interact. energy: -0.247 local terms energy: -72.186088 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -211.014039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.014039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.195168 (E_RNA) where: Base-Base interactions energy: -135.783 where: short stacking energy: -55.283 Base-Backbone interact. energy: 0.790 local terms energy: -76.202657 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -198.152971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.152971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.328206 (E_RNA) where: Base-Base interactions energy: -137.666 where: short stacking energy: -53.130 Base-Backbone interact. energy: -0.085 local terms energy: -60.577283 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -184.553749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.553749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.644235 (E_RNA) where: Base-Base interactions energy: -119.155 where: short stacking energy: -47.897 Base-Backbone interact. energy: -0.652 local terms energy: -71.293471 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -14.413 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -186.656019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.656019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.929726 (E_RNA) where: Base-Base interactions energy: -125.116 where: short stacking energy: -45.669 Base-Backbone interact. energy: 1.116 local terms energy: -62.929113 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -11.629 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: 7 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -193.693626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.693626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.329950 (E_RNA) where: Base-Base interactions energy: -125.503 where: short stacking energy: -45.563 Base-Backbone interact. energy: -0.065 local terms energy: -68.762003 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -9.509 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -112.948364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.948364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.420616 (E_RNA) where: Base-Base interactions energy: -76.652 where: short stacking energy: -22.354 Base-Backbone interact. energy: -0.392 local terms energy: -50.377216 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -3.392 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 14.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -227.586671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.586671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.053334 (E_RNA) where: Base-Base interactions energy: -149.658 where: short stacking energy: -62.119 Base-Backbone interact. energy: 1.125 local terms energy: -80.520630 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -225.660989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.660989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.901503 (E_RNA) where: Base-Base interactions energy: -143.650 where: short stacking energy: -64.977 Base-Backbone interact. energy: -0.262 local terms energy: -81.989004 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -16.775 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: 1 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -211.379939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.379939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.607907 (E_RNA) where: Base-Base interactions energy: -134.952 where: short stacking energy: -57.711 Base-Backbone interact. energy: -0.173 local terms energy: -76.482796 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -10.493 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -211.324967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.324967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.728695 (E_RNA) where: Base-Base interactions energy: -136.367 where: short stacking energy: -51.342 Base-Backbone interact. energy: -0.831 local terms energy: -74.530705 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -11.293 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: 2 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -191.110036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.110036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.330605 (E_RNA) where: Base-Base interactions energy: -127.644 where: short stacking energy: -48.093 Base-Backbone interact. energy: -0.509 local terms energy: -63.177378 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -183.816761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.816761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.862438 (E_RNA) where: Base-Base interactions energy: -115.814 where: short stacking energy: -48.526 Base-Backbone interact. energy: -0.998 local terms energy: -68.257478 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -176.100904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.100904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.342772 (E_RNA) where: Base-Base interactions energy: -120.376 where: short stacking energy: -49.303 Base-Backbone interact. energy: -0.055 local terms energy: -58.187696 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -7.154 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -129.770316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.770316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.620659 (E_RNA) where: Base-Base interactions energy: -88.987 where: short stacking energy: -38.823 Base-Backbone interact. energy: -0.456 local terms energy: -49.178109 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 8.850 (S_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: 417 Temperature: 0.900000 Total energy: -231.381610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.381610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.106854 (E_RNA) where: Base-Base interactions energy: -150.449 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.512 local terms energy: -82.146040 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -218.172923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.172923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.186106 (E_RNA) where: Base-Base interactions energy: -141.942 where: short stacking energy: -56.282 Base-Backbone interact. energy: -0.217 local terms energy: -76.027694 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -223.562686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.562686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.016431 (E_RNA) where: Base-Base interactions energy: -144.206 where: short stacking energy: -68.890 Base-Backbone interact. energy: -0.431 local terms energy: -79.380191 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -193.644345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.644345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.078444 (E_RNA) where: Base-Base interactions energy: -135.030 where: short stacking energy: -50.039 Base-Backbone interact. energy: 0.016 local terms energy: -59.064159 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -9.388 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -191.875545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.875545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.450597 (E_RNA) where: Base-Base interactions energy: -137.203 where: short stacking energy: -49.416 Base-Backbone interact. energy: -0.555 local terms energy: -54.692823 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -11.670 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -164.548552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.548552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.662457 (E_RNA) where: Base-Base interactions energy: -106.877 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.182 local terms energy: -63.111834 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -178.420032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.420032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.401975 (E_RNA) where: Base-Base interactions energy: -117.207 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.694 local terms energy: -65.153373 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -132.954182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.954182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.897378 (E_RNA) where: Base-Base interactions energy: -85.336 where: short stacking energy: -41.359 Base-Backbone interact. energy: -0.691 local terms energy: -59.870264 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -6.120 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 12.943 (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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -240.261737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.261737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.288551 (E_RNA) where: Base-Base interactions energy: -159.124 where: short stacking energy: -70.757 Base-Backbone interact. energy: -0.232 local terms energy: -81.932559 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -220.421684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.421684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.618124 (E_RNA) where: Base-Base interactions energy: -149.989 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.153 local terms energy: -70.476494 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -17.508 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: 2 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -205.349516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.349516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.754782 (E_RNA) where: Base-Base interactions energy: -136.085 where: short stacking energy: -48.067 Base-Backbone interact. energy: -0.419 local terms energy: -69.250988 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -11.408 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -214.249631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.249631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.319665 (E_RNA) where: Base-Base interactions energy: -146.748 where: short stacking energy: -60.638 Base-Backbone interact. energy: -0.313 local terms energy: -67.258637 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -169.513195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.513195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.946090 (E_RNA) where: Base-Base interactions energy: -112.968 where: short stacking energy: -46.655 Base-Backbone interact. energy: -0.002 local terms energy: -58.731957 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -194.385417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.385417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.511269 (E_RNA) where: Base-Base interactions energy: -137.262 where: short stacking energy: -53.650 Base-Backbone interact. energy: -0.153 local terms energy: -58.096668 where: bonds (distance) C4'-P energy: -7.228 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -178.209849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.209849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.005670 (E_RNA) where: Base-Base interactions energy: -122.737 where: short stacking energy: -49.883 Base-Backbone interact. energy: 0.618 local terms energy: -60.999656 where: bonds (distance) C4'-P energy: -10.658 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -9.970 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -108.770941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.770941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.214264 (E_RNA) where: Base-Base interactions energy: -74.454 where: short stacking energy: -20.925 Base-Backbone interact. energy: -0.608 local terms energy: -42.152691 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -10.375 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 8.443 (S_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: 419 Temperature: 0.900000 Total energy: -241.135668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.135668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.202869 (E_RNA) where: Base-Base interactions energy: -159.658 where: short stacking energy: -64.699 Base-Backbone interact. energy: 0.268 local terms energy: -82.812693 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -210.151857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.151857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.741483 (E_RNA) where: Base-Base interactions energy: -138.700 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.064 local terms energy: -71.977866 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -191.794046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.794046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.728034 (E_RNA) where: Base-Base interactions energy: -124.889 where: short stacking energy: -48.515 Base-Backbone interact. energy: -0.545 local terms energy: -67.293725 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -199.968809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.968809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.323593 (E_RNA) where: Base-Base interactions energy: -129.678 where: short stacking energy: -53.505 Base-Backbone interact. energy: -0.087 local terms energy: -71.515765 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -13.182 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -207.982515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.982515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.671652 (E_RNA) where: Base-Base interactions energy: -142.917 where: short stacking energy: -52.633 Base-Backbone interact. energy: -0.582 local terms energy: -65.171804 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -197.148249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.148249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.549403 (E_RNA) where: Base-Base interactions energy: -127.951 where: short stacking energy: -52.365 Base-Backbone interact. energy: -0.933 local terms energy: -69.576032 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -185.488213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.488213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.426776 (E_RNA) where: Base-Base interactions energy: -122.505 where: short stacking energy: -39.857 Base-Backbone interact. energy: -0.654 local terms energy: -63.267580 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -8.128 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -97.093139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.093139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.590863 (E_RNA) where: Base-Base interactions energy: -66.980 where: short stacking energy: -22.213 Base-Backbone interact. energy: 2.872 local terms energy: -39.768241 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -5.946 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -219.318340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.318340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.781197 (E_RNA) where: Base-Base interactions energy: -150.176 where: short stacking energy: -62.312 Base-Backbone interact. energy: -0.105 local terms energy: -69.848863 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -13.656 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -225.879144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.879144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.030547 (E_RNA) where: Base-Base interactions energy: -143.791 where: short stacking energy: -60.680 Base-Backbone interact. energy: -0.171 local terms energy: -83.069190 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -18.207 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -200.847362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.847362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.572926 (E_RNA) where: Base-Base interactions energy: -130.376 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.036 local terms energy: -71.160989 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -211.074735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.074735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.325176 (E_RNA) where: Base-Base interactions energy: -140.756 where: short stacking energy: -56.100 Base-Backbone interact. energy: 0.362 local terms energy: -70.931124 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -12.367 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -205.997176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.997176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.236583 (E_RNA) where: Base-Base interactions energy: -137.043 where: short stacking energy: -54.465 Base-Backbone interact. energy: -0.734 local terms energy: -68.459413 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -16.691 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: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -211.367166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.367166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.735816 (E_RNA) where: Base-Base interactions energy: -135.860 where: short stacking energy: -55.056 Base-Backbone interact. energy: -0.351 local terms energy: -75.525195 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -11.312 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -163.492502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.492502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.322702 (E_RNA) where: Base-Base interactions energy: -100.104 where: short stacking energy: -35.228 Base-Backbone interact. energy: -0.568 local terms energy: -63.649974 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -102.870922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.870922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.119551 (E_RNA) where: Base-Base interactions energy: -66.294 where: short stacking energy: -24.579 Base-Backbone interact. energy: -1.407 local terms energy: -43.426766 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -8.050 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -1.990 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 8.249 (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: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -226.189090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.189090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.288089 (E_RNA) where: Base-Base interactions energy: -157.624 where: short stacking energy: -69.999 Base-Backbone interact. energy: -0.238 local terms energy: -69.425601 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -227.064700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.064700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.147574 (E_RNA) where: Base-Base interactions energy: -145.522 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.109 local terms energy: -81.516683 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -211.495885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.495885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.088775 (E_RNA) where: Base-Base interactions energy: -146.676 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.091 local terms energy: -65.321611 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -12.761 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -14.218 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: 421 Temperature: 1.092857 Total energy: -197.198043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.198043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.685370 (E_RNA) where: Base-Base interactions energy: -136.059 where: short stacking energy: -59.096 Base-Backbone interact. energy: -0.382 local terms energy: -63.275768 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -10.359 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -189.566254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.566254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.566254 (E_RNA) where: Base-Base interactions energy: -130.694 where: short stacking energy: -46.131 Base-Backbone interact. energy: 0.950 local terms energy: -59.822031 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -208.279857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.279857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.066270 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -50.578 Base-Backbone interact. energy: -0.683 local terms energy: -75.804231 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -155.108214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.108214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.192674 (E_RNA) where: Base-Base interactions energy: -101.248 where: short stacking energy: -41.098 Base-Backbone interact. energy: 0.187 local terms energy: -57.132093 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -138.907820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.907820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.322361 (E_RNA) where: Base-Base interactions energy: -85.823 where: short stacking energy: -35.208 Base-Backbone interact. energy: -0.416 local terms energy: -58.082788 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -239.422724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.422724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.123760 (E_RNA) where: Base-Base interactions energy: -157.021 where: short stacking energy: -66.181 Base-Backbone interact. energy: 0.977 local terms energy: -84.079242 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -225.482993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.482993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.937933 (E_RNA) where: Base-Base interactions energy: -147.039 where: short stacking energy: -64.678 Base-Backbone interact. energy: -0.277 local terms energy: -80.654966 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -204.458379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.458379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.972161 (E_RNA) where: Base-Base interactions energy: -130.989 where: short stacking energy: -53.157 Base-Backbone interact. energy: -0.302 local terms energy: -73.681105 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -197.218903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.218903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.506804 (E_RNA) where: Base-Base interactions energy: -134.767 where: short stacking energy: -51.875 Base-Backbone interact. energy: 0.208 local terms energy: -63.583074 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -215.413791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.413791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.551162 (E_RNA) where: Base-Base interactions energy: -142.853 where: short stacking energy: -53.361 Base-Backbone interact. energy: -1.200 local terms energy: -71.498666 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -184.311072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.311072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.461873 (E_RNA) where: Base-Base interactions energy: -123.448 where: short stacking energy: -47.175 Base-Backbone interact. energy: -0.444 local terms energy: -62.140991 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -9.592 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -133.480132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.480132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.499093 (E_RNA) where: Base-Base interactions energy: -87.457 where: short stacking energy: -28.585 Base-Backbone interact. energy: 1.253 local terms energy: -53.294907 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -156.081019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.081019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.380165 (E_RNA) where: Base-Base interactions energy: -111.170 where: short stacking energy: -31.814 Base-Backbone interact. energy: -1.051 local terms energy: -46.159414 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -6.516 flat angles P-C4'-P energy: 0.826 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -242.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.702656 (E_RNA) where: Base-Base interactions energy: -158.776 where: short stacking energy: -73.293 Base-Backbone interact. energy: -0.336 local terms energy: -83.591402 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -216.204656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.204656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.047080 (E_RNA) where: Base-Base interactions energy: -145.418 where: short stacking energy: -56.116 Base-Backbone interact. energy: -0.012 local terms energy: -71.617632 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -13.957 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -212.032869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.032869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.395509 (E_RNA) where: Base-Base interactions energy: -141.483 where: short stacking energy: -59.731 Base-Backbone interact. energy: -1.084 local terms energy: -70.278735 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -15.517 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -217.412860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.412860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.370415 (E_RNA) where: Base-Base interactions energy: -141.490 where: short stacking energy: -62.943 Base-Backbone interact. energy: -0.074 local terms energy: -76.806402 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -12.435 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -18.074 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -189.666183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.666183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.163568 (E_RNA) where: Base-Base interactions energy: -119.665 where: short stacking energy: -37.433 Base-Backbone interact. energy: -0.210 local terms energy: -71.122292 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.497 (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: 8 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -178.254466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.254466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.435453 (E_RNA) where: Base-Base interactions energy: -130.510 where: short stacking energy: -53.963 Base-Backbone interact. energy: 0.726 local terms energy: -48.650975 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -140.676009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.676009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.441737 (E_RNA) where: Base-Base interactions energy: -79.653 where: short stacking energy: -33.865 Base-Backbone interact. energy: -0.089 local terms energy: -63.698892 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -6.066 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -162.378663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.378663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.911674 (E_RNA) where: Base-Base interactions energy: -110.899 where: short stacking energy: -41.281 Base-Backbone interact. energy: 0.295 local terms energy: -54.306997 where: bonds (distance) C4'-P energy: -9.508 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -243.275651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.275651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.452818 (E_RNA) where: Base-Base interactions energy: -157.280 where: short stacking energy: -67.675 Base-Backbone interact. energy: -0.051 local terms energy: -86.122199 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -219.117244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.117244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.371461 (E_RNA) where: Base-Base interactions energy: -141.233 where: short stacking energy: -55.820 Base-Backbone interact. energy: -0.067 local terms energy: -78.071849 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -16.860 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -210.226699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.226699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.662834 (E_RNA) where: Base-Base interactions energy: -138.805 where: short stacking energy: -51.419 Base-Backbone interact. energy: -0.048 local terms energy: -73.306498 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -217.614461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.614461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.351066 (E_RNA) where: Base-Base interactions energy: -143.507 where: short stacking energy: -63.256 Base-Backbone interact. energy: -0.399 local terms energy: -74.445721 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -11.472 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -192.003407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.003407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.543420 (E_RNA) where: Base-Base interactions energy: -131.100 where: short stacking energy: -44.791 Base-Backbone interact. energy: -0.687 local terms energy: -60.819255 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -10.515 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -169.200441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.200441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.226202 (E_RNA) where: Base-Base interactions energy: -116.172 where: short stacking energy: -45.578 Base-Backbone interact. energy: -0.481 local terms energy: -57.527642 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -10.153 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -173.944859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.944859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.159197 (E_RNA) where: Base-Base interactions energy: -117.347 where: short stacking energy: -44.092 Base-Backbone interact. energy: -0.600 local terms energy: -57.212080 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -11.686 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: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -154.263139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.263139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.865625 (E_RNA) where: Base-Base interactions energy: -94.924 where: short stacking energy: -37.023 Base-Backbone interact. energy: -0.149 local terms energy: -61.792560 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -236.761647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.761647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.918407 (E_RNA) where: Base-Base interactions energy: -160.667 where: short stacking energy: -66.793 Base-Backbone interact. energy: -0.428 local terms energy: -75.823107 where: bonds (distance) C4'-P energy: -10.378 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -21.696 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: 425 Temperature: 0.964286 Total energy: -217.063557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.063557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.409333 (E_RNA) where: Base-Base interactions energy: -147.027 where: short stacking energy: -59.414 Base-Backbone interact. energy: -0.341 local terms energy: -70.547779 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -210.150249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.150249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.404881 (E_RNA) where: Base-Base interactions energy: -134.246 where: short stacking energy: -55.960 Base-Backbone interact. energy: -0.060 local terms energy: -76.098784 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -205.558991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.558991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.598532 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.331 local terms energy: -64.798733 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -189.192354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.192354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.267324 (E_RNA) where: Base-Base interactions energy: -121.323 where: short stacking energy: -44.480 Base-Backbone interact. energy: -0.466 local terms energy: -68.478222 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -194.147002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.147002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.178497 (E_RNA) where: Base-Base interactions energy: -135.029 where: short stacking energy: -51.041 Base-Backbone interact. energy: 0.537 local terms energy: -64.916052 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -12.942 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -179.715558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.715558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.254407 (E_RNA) where: Base-Base interactions energy: -118.725 where: short stacking energy: -33.994 Base-Backbone interact. energy: 0.153 local terms energy: -61.682531 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -146.588505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.588505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.102560 (E_RNA) where: Base-Base interactions energy: -108.349 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.074 local terms energy: -41.680374 where: bonds (distance) C4'-P energy: -6.574 bonds (distance) P-C4' energy: -7.997 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -9.833 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -230.943734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.943734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.180077 (E_RNA) where: Base-Base interactions energy: -154.645 where: short stacking energy: -62.794 Base-Backbone interact. energy: 1.388 local terms energy: -77.923254 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -213.108617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.108617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.467072 (E_RNA) where: Base-Base interactions energy: -140.591 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.980 local terms energy: -72.506386 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -231.477906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.477906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.631918 (E_RNA) where: Base-Base interactions energy: -145.477 where: short stacking energy: -60.419 Base-Backbone interact. energy: -0.225 local terms energy: -85.929940 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -18.013 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: 4 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -196.707937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.707937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.190242 (E_RNA) where: Base-Base interactions energy: -122.522 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.273 local terms energy: -74.395025 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -18.124 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -196.639443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.639443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.357319 (E_RNA) where: Base-Base interactions energy: -132.070 where: short stacking energy: -45.696 Base-Backbone interact. energy: -0.820 local terms energy: -64.466559 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -181.137732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.137732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.491530 (E_RNA) where: Base-Base interactions energy: -113.273 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.266 local terms energy: -70.236614 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -175.009390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.009390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.107320 (E_RNA) where: Base-Base interactions energy: -121.749 where: short stacking energy: -45.166 Base-Backbone interact. energy: -0.824 local terms energy: -52.534284 where: bonds (distance) C4'-P energy: -11.564 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -147.658249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.658249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.765464 (E_RNA) where: Base-Base interactions energy: -89.933 where: short stacking energy: -26.747 Base-Backbone interact. energy: -0.165 local terms energy: -64.667817 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -239.326272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.326272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.806099 (E_RNA) where: Base-Base interactions energy: -166.107 where: short stacking energy: -72.302 Base-Backbone interact. energy: -0.311 local terms energy: -73.387801 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -233.158388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.158388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.322326 (E_RNA) where: Base-Base interactions energy: -153.242 where: short stacking energy: -62.648 Base-Backbone interact. energy: -0.228 local terms energy: -79.851504 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -210.669253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.669253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.042054 (E_RNA) where: Base-Base interactions energy: -132.473 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.302 local terms energy: -78.443840 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -200.723059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.723059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.048642 (E_RNA) where: Base-Base interactions energy: -127.932 where: short stacking energy: -50.388 Base-Backbone interact. energy: -1.039 local terms energy: -72.078288 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -12.163 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -189.446314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.446314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.025017 (E_RNA) where: Base-Base interactions energy: -131.422 where: short stacking energy: -46.341 Base-Backbone interact. energy: -0.157 local terms energy: -59.557983 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -182.771850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.771850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.835716 (E_RNA) where: Base-Base interactions energy: -118.183 where: short stacking energy: -41.643 Base-Backbone interact. energy: -0.666 local terms energy: -63.987215 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -180.077948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.077948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.359886 (E_RNA) where: Base-Base interactions energy: -119.482 where: short stacking energy: -42.799 Base-Backbone interact. energy: -1.385 local terms energy: -59.492269 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -13.246 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -132.905244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.905244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.303193 (E_RNA) where: Base-Base interactions energy: -86.639 where: short stacking energy: -36.972 Base-Backbone interact. energy: -0.106 local terms energy: -51.557703 where: bonds (distance) C4'-P energy: -8.130 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -233.197075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.197075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.360090 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -61.672 Base-Backbone interact. energy: -0.100 local terms energy: -78.451497 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -227.268146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.268146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.682759 (E_RNA) where: Base-Base interactions energy: -157.531 where: short stacking energy: -69.927 Base-Backbone interact. energy: -0.159 local terms energy: -70.113503 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -195.289921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.289921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.082340 (E_RNA) where: Base-Base interactions energy: -127.662 where: short stacking energy: -50.588 Base-Backbone interact. energy: -1.045 local terms energy: -67.375691 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -14.401 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -206.990481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.990481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.348120 (E_RNA) where: Base-Base interactions energy: -134.551 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.034 local terms energy: -74.729999 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -196.086219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.086219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.204194 (E_RNA) where: Base-Base interactions energy: -123.481 where: short stacking energy: -48.038 Base-Backbone interact. energy: -0.307 local terms energy: -72.416542 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -11.731 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: 4 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -198.706487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.706487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.310468 (E_RNA) where: Base-Base interactions energy: -131.921 where: short stacking energy: -58.987 Base-Backbone interact. energy: -0.223 local terms energy: -67.166949 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -15.918 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: 6 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -122.380663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.380663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.632475 (E_RNA) where: Base-Base interactions energy: -81.176 where: short stacking energy: -35.763 Base-Backbone interact. energy: 1.730 local terms energy: -52.187172 where: bonds (distance) C4'-P energy: -8.599 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -10.182 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -163.536543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.536543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.614657 (E_RNA) where: Base-Base interactions energy: -107.738 where: short stacking energy: -41.263 Base-Backbone interact. energy: -0.167 local terms energy: -56.709098 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -7.295 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -234.861706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.861706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.175370 (E_RNA) where: Base-Base interactions energy: -151.722 where: short stacking energy: -64.070 Base-Backbone interact. energy: -0.263 local terms energy: -83.190264 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -205.495973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.495973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.776907 (E_RNA) where: Base-Base interactions energy: -126.450 where: short stacking energy: -43.183 Base-Backbone interact. energy: 0.333 local terms energy: -79.659987 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -13.825 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -234.173884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.173884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.397454 (E_RNA) where: Base-Base interactions energy: -152.599 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.271 local terms energy: -81.527474 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -18.088 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: 7 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -213.258890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.258890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.504662 (E_RNA) where: Base-Base interactions energy: -135.195 where: short stacking energy: -56.381 Base-Backbone interact. energy: -0.060 local terms energy: -78.248760 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -187.977787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.977787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.788115 (E_RNA) where: Base-Base interactions energy: -122.116 where: short stacking energy: -48.943 Base-Backbone interact. energy: -0.404 local terms energy: -66.334116 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -9.067 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -177.440774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.440774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.551831 (E_RNA) where: Base-Base interactions energy: -118.545 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.461 local terms energy: -58.545409 where: bonds (distance) C4'-P energy: -8.389 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -108.750783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.750783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.391550 (E_RNA) where: Base-Base interactions energy: -62.038 where: short stacking energy: -17.072 Base-Backbone interact. energy: -0.124 local terms energy: -59.229788 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 12.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -168.474031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.474031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.250161 (E_RNA) where: Base-Base interactions energy: -118.985 where: short stacking energy: -42.755 Base-Backbone interact. energy: -0.706 local terms energy: -49.559191 where: bonds (distance) C4'-P energy: -8.756 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -11.572 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -223.484008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.484008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.647942 (E_RNA) where: Base-Base interactions energy: -143.637 where: short stacking energy: -51.653 Base-Backbone interact. energy: -1.111 local terms energy: -78.899218 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -13.857 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -228.994379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.994379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.124005 (E_RNA) where: Base-Base interactions energy: -148.458 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.275 local terms energy: -80.391580 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -13.715 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -17.944 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: 5 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -226.444677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.444677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.689465 (E_RNA) where: Base-Base interactions energy: -150.368 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.286 local terms energy: -76.035637 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -220.675418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.675418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.925161 (E_RNA) where: Base-Base interactions energy: -142.710 where: short stacking energy: -63.771 Base-Backbone interact. energy: 0.030 local terms energy: -78.245143 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -186.164652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.164652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.623853 (E_RNA) where: Base-Base interactions energy: -124.744 where: short stacking energy: -43.198 Base-Backbone interact. energy: -0.415 local terms energy: -61.465074 where: bonds (distance) C4'-P energy: -9.385 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -9.278 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -175.819232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.819232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.246498 (E_RNA) where: Base-Base interactions energy: -119.626 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.146 local terms energy: -56.474422 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -154.152881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.152881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.890998 (E_RNA) where: Base-Base interactions energy: -96.881 where: short stacking energy: -32.184 Base-Backbone interact. energy: -1.205 local terms energy: -59.804664 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -117.064869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.064869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.964703 (E_RNA) where: Base-Base interactions energy: -63.000 where: short stacking energy: -23.484 Base-Backbone interact. energy: -0.072 local terms energy: -59.892699 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -7.826 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -236.888535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.888535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.167665 (E_RNA) where: Base-Base interactions energy: -155.026 where: short stacking energy: -63.142 Base-Backbone interact. energy: 0.058 local terms energy: -82.199639 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -18.905 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: 5 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -235.508342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.508342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.283703 (E_RNA) where: Base-Base interactions energy: -161.268 where: short stacking energy: -67.780 Base-Backbone interact. energy: -0.469 local terms energy: -74.546630 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -19.152 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -221.209646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.209646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.475313 (E_RNA) where: Base-Base interactions energy: -146.579 where: short stacking energy: -63.108 Base-Backbone interact. energy: -0.244 local terms energy: -75.652889 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -224.023940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.023940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.264751 (E_RNA) where: Base-Base interactions energy: -154.166 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.299 local terms energy: -69.799759 where: bonds (distance) C4'-P energy: -10.272 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -195.272101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.272101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.253105 (E_RNA) where: Base-Base interactions energy: -135.073 where: short stacking energy: -56.931 Base-Backbone interact. energy: -0.504 local terms energy: -60.675951 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -171.477955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.477955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.776010 (E_RNA) where: Base-Base interactions energy: -117.448 where: short stacking energy: -42.406 Base-Backbone interact. energy: -0.730 local terms energy: -54.597743 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -11.314 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -166.487556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.487556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.525078 (E_RNA) where: Base-Base interactions energy: -119.169 where: short stacking energy: -37.271 Base-Backbone interact. energy: -0.270 local terms energy: -48.086476 where: bonds (distance) C4'-P energy: -5.309 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -5.483 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -109.971379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.971379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.090074 (E_RNA) where: Base-Base interactions energy: -64.380 where: short stacking energy: -29.956 Base-Backbone interact. energy: -0.525 local terms energy: -56.184512 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 11.119 (S_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: 432 Temperature: 0.900000 Total energy: -246.466488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.466488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.670723 (E_RNA) where: Base-Base interactions energy: -162.754 where: short stacking energy: -69.856 Base-Backbone interact. energy: 0.020 local terms energy: -83.936791 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -222.471560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.471560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.765159 (E_RNA) where: Base-Base interactions energy: -141.919 where: short stacking energy: -54.161 Base-Backbone interact. energy: -0.870 local terms energy: -79.975936 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -18.788 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: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -223.142233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.142233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.711667 (E_RNA) where: Base-Base interactions energy: -142.687 where: short stacking energy: -63.986 Base-Backbone interact. energy: -0.202 local terms energy: -80.822653 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -20.112 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: 1 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -201.465141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.465141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.656558 (E_RNA) where: Base-Base interactions energy: -131.870 where: short stacking energy: -52.556 Base-Backbone interact. energy: -0.463 local terms energy: -69.323481 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -173.944236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.944236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.308440 (E_RNA) where: Base-Base interactions energy: -124.621 where: short stacking energy: -49.555 Base-Backbone interact. energy: -0.612 local terms energy: -50.075787 where: bonds (distance) C4'-P energy: -2.360 bonds (distance) P-C4' energy: -8.314 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -197.680646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.680646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.805263 (E_RNA) where: Base-Base interactions energy: -139.714 where: short stacking energy: -56.362 Base-Backbone interact. energy: 1.376 local terms energy: -60.466506 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -10.560 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -14.360 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: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -158.717550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.717550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.087117 (E_RNA) where: Base-Base interactions energy: -106.232 where: short stacking energy: -38.521 Base-Backbone interact. energy: -0.179 local terms energy: -55.585372 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -128.227240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.227240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.506902 (E_RNA) where: Base-Base interactions energy: -86.632 where: short stacking energy: -35.705 Base-Backbone interact. energy: -0.557 local terms energy: -51.317869 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 10.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -235.270248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.270248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.349181 (E_RNA) where: Base-Base interactions energy: -154.010 where: short stacking energy: -67.083 Base-Backbone interact. energy: -0.660 local terms energy: -80.678786 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -213.718265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.718265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.201804 (E_RNA) where: Base-Base interactions energy: -137.139 where: short stacking energy: -44.347 Base-Backbone interact. energy: -0.592 local terms energy: -77.470089 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -232.826050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.826050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.006201 (E_RNA) where: Base-Base interactions energy: -150.865 where: short stacking energy: -65.776 Base-Backbone interact. energy: -0.356 local terms energy: -82.660104 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -209.081683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.081683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.385313 (E_RNA) where: Base-Base interactions energy: -138.287 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.227 local terms energy: -71.116945 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -195.832982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.832982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.264337 (E_RNA) where: Base-Base interactions energy: -124.543 where: short stacking energy: -43.156 Base-Backbone interact. energy: -0.843 local terms energy: -71.394144 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -13.670 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -195.821547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.821547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.370996 (E_RNA) where: Base-Base interactions energy: -131.467 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.808 local terms energy: -64.096336 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -13.889 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: 2 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -202.368074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.368074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.474083 (E_RNA) where: Base-Base interactions energy: -139.532 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.024 local terms energy: -62.918433 where: bonds (distance) C4'-P energy: -8.221 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -18.302 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -129.636811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.636811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.950183 (E_RNA) where: Base-Base interactions energy: -106.793 where: short stacking energy: -34.465 Base-Backbone interact. energy: -0.266 local terms energy: -26.891333 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -3.742 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: 2.836 tors. eta vs tors. theta energy: -4.617 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: 5 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -232.233971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.233971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.818989 (E_RNA) where: Base-Base interactions energy: -154.445 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.189 local terms energy: -78.185701 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -218.403938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.403938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.953468 (E_RNA) where: Base-Base interactions energy: -144.581 where: short stacking energy: -50.929 Base-Backbone interact. energy: 0.123 local terms energy: -74.495923 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -13.928 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -212.962241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.962241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.001477 (E_RNA) where: Base-Base interactions energy: -149.723 where: short stacking energy: -62.022 Base-Backbone interact. energy: -0.258 local terms energy: -63.191197 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -13.783 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -212.785472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.785472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.187260 (E_RNA) where: Base-Base interactions energy: -140.207 where: short stacking energy: -66.491 Base-Backbone interact. energy: 0.951 local terms energy: -74.798145 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -198.618489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.618489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.097175 (E_RNA) where: Base-Base interactions energy: -125.667 where: short stacking energy: -45.202 Base-Backbone interact. energy: 0.757 local terms energy: -74.372274 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -195.332223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.332223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.746573 (E_RNA) where: Base-Base interactions energy: -128.638 where: short stacking energy: -46.754 Base-Backbone interact. energy: -1.328 local terms energy: -66.665471 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -10.835 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -189.770150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.770150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.152588 (E_RNA) where: Base-Base interactions energy: -123.373 where: short stacking energy: -44.907 Base-Backbone interact. energy: 0.865 local terms energy: -67.644599 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -13.747 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -131.043903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.043903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.230025 (E_RNA) where: Base-Base interactions energy: -88.221 where: short stacking energy: -31.576 Base-Backbone interact. energy: 1.860 local terms energy: -47.868806 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -242.412812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.412812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.850557 (E_RNA) where: Base-Base interactions energy: -158.760 where: short stacking energy: -67.568 Base-Backbone interact. energy: 0.738 local terms energy: -84.828104 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -20.153 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: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -218.526515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.526515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.686856 (E_RNA) where: Base-Base interactions energy: -137.752 where: short stacking energy: -52.707 Base-Backbone interact. energy: -0.248 local terms energy: -81.038592 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -204.248497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.248497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.509332 (E_RNA) where: Base-Base interactions energy: -132.757 where: short stacking energy: -54.469 Base-Backbone interact. energy: -0.269 local terms energy: -71.483750 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -209.209294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.209294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.610117 (E_RNA) where: Base-Base interactions energy: -133.809 where: short stacking energy: -56.194 Base-Backbone interact. energy: -0.235 local terms energy: -77.120161 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -176.898268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.898268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.262061 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -51.197 Base-Backbone interact. energy: -0.146 local terms energy: -51.375604 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -10.699 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -178.100858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.100858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.640128 (E_RNA) where: Base-Base interactions energy: -124.375 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.100 local terms energy: -54.165334 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -8.994 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -10.619 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -195.234120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.234120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.764338 (E_RNA) where: Base-Base interactions energy: -130.872 where: short stacking energy: -46.397 Base-Backbone interact. energy: -0.571 local terms energy: -64.625569 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -131.634833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.634833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.611987 (E_RNA) where: Base-Base interactions energy: -84.574 where: short stacking energy: -22.645 Base-Backbone interact. energy: -0.685 local terms energy: -50.619530 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -10.633 flat angles C4'-P-C4' energy: -10.075 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -227.271238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.271238 (E_RNA) where: Base-Base interactions energy: -144.501 where: short stacking energy: -63.338 Base-Backbone interact. energy: -0.452 local terms energy: -82.318474 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -215.501618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.501618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.231688 (E_RNA) where: Base-Base interactions energy: -141.709 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.085 local terms energy: -74.839329 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -16.032 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -201.695160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.695160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.858720 (E_RNA) where: Base-Base interactions energy: -129.134 where: short stacking energy: -41.109 Base-Backbone interact. energy: -0.523 local terms energy: -72.201840 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -217.637360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.637360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.669800 (E_RNA) where: Base-Base interactions energy: -148.883 where: short stacking energy: -56.961 Base-Backbone interact. energy: -0.378 local terms energy: -68.408283 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -15.951 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -184.386045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.386045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.867637 (E_RNA) where: Base-Base interactions energy: -124.758 where: short stacking energy: -47.298 Base-Backbone interact. energy: 0.399 local terms energy: -60.508694 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -170.950817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.950817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.359126 (E_RNA) where: Base-Base interactions energy: -115.502 where: short stacking energy: -39.318 Base-Backbone interact. energy: 2.831 local terms energy: -58.688379 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -1.711 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -188.614273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.614273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.286321 (E_RNA) where: Base-Base interactions energy: -125.419 where: short stacking energy: -50.270 Base-Backbone interact. energy: -0.822 local terms energy: -63.239014 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -130.774967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.774967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.507226 (E_RNA) where: Base-Base interactions energy: -87.379 where: short stacking energy: -31.694 Base-Backbone interact. energy: -0.486 local terms energy: -45.641493 where: bonds (distance) C4'-P energy: -1.387 bonds (distance) P-C4' energy: -13.254 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 2.732 (S_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: 437 Temperature: 0.900000 Total energy: -239.192471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.192471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.588169 (E_RNA) where: Base-Base interactions energy: -157.310 where: short stacking energy: -67.145 Base-Backbone interact. energy: -0.198 local terms energy: -84.080398 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -215.708598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.708598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.898520 (E_RNA) where: Base-Base interactions energy: -138.662 where: short stacking energy: -59.776 Base-Backbone interact. energy: -0.947 local terms energy: -76.289481 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -14.612 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: 1 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -204.383255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.383255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.466380 (E_RNA) where: Base-Base interactions energy: -139.287 where: short stacking energy: -55.400 Base-Backbone interact. energy: -0.128 local terms energy: -65.051816 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -229.315639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.315639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.860235 (E_RNA) where: Base-Base interactions energy: -143.554 where: short stacking energy: -62.339 Base-Backbone interact. energy: -0.528 local terms energy: -87.164552 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -193.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.799818 (E_RNA) where: Base-Base interactions energy: -133.108 where: short stacking energy: -51.439 Base-Backbone interact. energy: -0.264 local terms energy: -61.439413 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -12.241 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -186.797943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.797943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.886589 (E_RNA) where: Base-Base interactions energy: -123.910 where: short stacking energy: -49.139 Base-Backbone interact. energy: -0.972 local terms energy: -63.749564 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -172.581880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.581880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.102303 (E_RNA) where: Base-Base interactions energy: -111.161 where: short stacking energy: -38.191 Base-Backbone interact. energy: -0.260 local terms energy: -62.681546 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 1.520 (S_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: 437 Temperature: 1.350000 Total energy: -156.333371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.333371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.128690 (E_RNA) where: Base-Base interactions energy: -101.572 where: short stacking energy: -40.399 Base-Backbone interact. energy: 0.662 local terms energy: -58.544330 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -232.850456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.850456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.860353 (E_RNA) where: Base-Base interactions energy: -155.915 where: short stacking energy: -68.351 Base-Backbone interact. energy: -0.413 local terms energy: -79.532133 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 3.010 (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: 8 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -206.755091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.755091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.023130 (E_RNA) where: Base-Base interactions energy: -147.762 where: short stacking energy: -61.992 Base-Backbone interact. energy: -0.550 local terms energy: -58.711186 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -218.656411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.656411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.070419 (E_RNA) where: Base-Base interactions energy: -140.709 where: short stacking energy: -59.920 Base-Backbone interact. energy: 1.064 local terms energy: -80.499964 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -182.383057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.383057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.441881 (E_RNA) where: Base-Base interactions energy: -121.454 where: short stacking energy: -44.268 Base-Backbone interact. energy: -0.412 local terms energy: -60.812123 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -10.682 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -189.956799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.956799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.598088 (E_RNA) where: Base-Base interactions energy: -132.442 where: short stacking energy: -49.363 Base-Backbone interact. energy: -0.324 local terms energy: -57.832328 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -174.157222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.157222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.620991 (E_RNA) where: Base-Base interactions energy: -112.812 where: short stacking energy: -39.201 Base-Backbone interact. energy: -1.355 local terms energy: -61.782602 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -172.930414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.930414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.884640 (E_RNA) where: Base-Base interactions energy: -115.791 where: short stacking energy: -44.821 Base-Backbone interact. energy: -0.659 local terms energy: -57.434633 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -12.423 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -7.021 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: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -140.301508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.301508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.722136 (E_RNA) where: Base-Base interactions energy: -87.852 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.102 local terms energy: -59.945730 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -234.309089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.309089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.353756 (E_RNA) where: Base-Base interactions energy: -153.827 where: short stacking energy: -68.189 Base-Backbone interact. energy: -0.426 local terms energy: -80.100489 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -232.366307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.366307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.424780 (E_RNA) where: Base-Base interactions energy: -153.604 where: short stacking energy: -66.403 Base-Backbone interact. energy: -0.684 local terms energy: -78.666383 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -207.676350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.676350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.217326 (E_RNA) where: Base-Base interactions energy: -135.957 where: short stacking energy: -48.088 Base-Backbone interact. energy: -1.049 local terms energy: -71.210803 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -202.671303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.671303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.328643 (E_RNA) where: Base-Base interactions energy: -132.197 where: short stacking energy: -50.168 Base-Backbone interact. energy: -0.416 local terms energy: -70.716085 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -13.646 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -189.695249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.695249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.611257 (E_RNA) where: Base-Base interactions energy: -131.702 where: short stacking energy: -45.690 Base-Backbone interact. energy: -0.669 local terms energy: -58.888958 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -13.763 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -194.343409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.343409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.255659 (E_RNA) where: Base-Base interactions energy: -134.404 where: short stacking energy: -54.317 Base-Backbone interact. energy: 0.356 local terms energy: -61.207752 where: bonds (distance) C4'-P energy: -7.877 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -175.057110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.057110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.527511 (E_RNA) where: Base-Base interactions energy: -111.944 where: short stacking energy: -30.419 Base-Backbone interact. energy: 0.581 local terms energy: -65.260238 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -139.716515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.716515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.702882 (E_RNA) where: Base-Base interactions energy: -98.612 where: short stacking energy: -41.059 Base-Backbone interact. energy: 0.825 local terms energy: -50.916416 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -2.987 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 8.986 (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: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -229.035069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.035069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.226513 (E_RNA) where: Base-Base interactions energy: -148.612 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.273 local terms energy: -80.341487 where: bonds (distance) C4'-P energy: -9.131 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -21.616 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -228.662992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.662992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.729195 (E_RNA) where: Base-Base interactions energy: -155.605 where: short stacking energy: -66.844 Base-Backbone interact. energy: 2.264 local terms energy: -75.387773 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -220.502431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.502431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.525660 (E_RNA) where: Base-Base interactions energy: -144.332 where: short stacking energy: -54.442 Base-Backbone interact. energy: -0.263 local terms energy: -76.156905 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -203.172023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.172023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.636404 (E_RNA) where: Base-Base interactions energy: -135.954 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.775 local terms energy: -66.907280 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -15.930 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -184.227771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.227771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.465993 (E_RNA) where: Base-Base interactions energy: -129.030 where: short stacking energy: -47.496 Base-Backbone interact. energy: -0.007 local terms energy: -55.429287 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -189.653952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.653952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.008863 (E_RNA) where: Base-Base interactions energy: -128.303 where: short stacking energy: -47.315 Base-Backbone interact. energy: -0.374 local terms energy: -61.332178 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -12.006 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: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -187.568420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.568420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.099718 (E_RNA) where: Base-Base interactions energy: -121.894 where: short stacking energy: -40.826 Base-Backbone interact. energy: -1.113 local terms energy: -65.413430 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -8.502 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -118.504304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.504304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.265270 (E_RNA) where: Base-Base interactions energy: -79.512 where: short stacking energy: -25.634 Base-Backbone interact. energy: 0.800 local terms energy: -47.553448 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 7.761 (S_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: 441 Temperature: 0.900000 Total energy: -239.112777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.112777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.383255 (E_RNA) where: Base-Base interactions energy: -154.279 where: short stacking energy: -66.267 Base-Backbone interact. energy: -0.323 local terms energy: -84.781621 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -19.682 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: 2, replica: 5 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -226.246262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.246262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.514242 (E_RNA) where: Base-Base interactions energy: -147.947 where: short stacking energy: -66.246 Base-Backbone interact. energy: -0.293 local terms energy: -78.274028 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -231.555024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.555024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.004298 (E_RNA) where: Base-Base interactions energy: -153.964 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.217 local terms energy: -78.268895 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -199.019736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.019736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.503040 (E_RNA) where: Base-Base interactions energy: -136.927 where: short stacking energy: -51.550 Base-Backbone interact. energy: -0.220 local terms energy: -62.355695 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -181.469462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.469462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.322222 (E_RNA) where: Base-Base interactions energy: -115.818 where: short stacking energy: -38.910 Base-Backbone interact. energy: 0.451 local terms energy: -67.954905 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -181.824163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.824163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.255789 (E_RNA) where: Base-Base interactions energy: -119.654 where: short stacking energy: -39.129 Base-Backbone interact. energy: -0.308 local terms energy: -62.293742 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -197.468172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.468172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.824495 (E_RNA) where: Base-Base interactions energy: -129.792 where: short stacking energy: -51.935 Base-Backbone interact. energy: -0.461 local terms energy: -68.674808 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -126.328404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.328404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.567565 (E_RNA) where: Base-Base interactions energy: -81.791 where: short stacking energy: -36.929 Base-Backbone interact. energy: 0.593 local terms energy: -50.369139 where: bonds (distance) C4'-P energy: -7.617 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -11.905 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 5.239 (S_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: 442 Temperature: 0.900000 Total energy: -238.899140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.899140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.305591 (E_RNA) where: Base-Base interactions energy: -156.067 where: short stacking energy: -72.084 Base-Backbone interact. energy: -0.094 local terms energy: -83.144471 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -229.322714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.322714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.517179 (E_RNA) where: Base-Base interactions energy: -154.006 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.279 local terms energy: -75.232441 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -15.578 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: 4 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -223.686168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.686168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.426245 (E_RNA) where: Base-Base interactions energy: -144.517 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.293 local terms energy: -79.616026 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -17.335 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -197.544257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.544257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.587974 (E_RNA) where: Base-Base interactions energy: -131.160 where: short stacking energy: -46.631 Base-Backbone interact. energy: 0.188 local terms energy: -67.207549 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -175.131626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.131626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.216890 (E_RNA) where: Base-Base interactions energy: -121.759 where: short stacking energy: -42.482 Base-Backbone interact. energy: -1.175 local terms energy: -52.282801 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -9.915 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -174.438269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.438269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.663008 (E_RNA) where: Base-Base interactions energy: -118.905 where: short stacking energy: -40.920 Base-Backbone interact. energy: -0.952 local terms energy: -56.806647 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -11.459 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -192.393495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.393495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.659169 (E_RNA) where: Base-Base interactions energy: -129.747 where: short stacking energy: -48.142 Base-Backbone interact. energy: -0.310 local terms energy: -63.274324 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -109.769499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.769499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.103993 (E_RNA) where: Base-Base interactions energy: -64.011 where: short stacking energy: -18.662 Base-Backbone interact. energy: -0.659 local terms energy: -50.511034 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: 1.307 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -241.289546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.289546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.483810 (E_RNA) where: Base-Base interactions energy: -157.712 where: short stacking energy: -66.117 Base-Backbone interact. energy: -0.373 local terms energy: -84.159461 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -220.629187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.629187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.765261 (E_RNA) where: Base-Base interactions energy: -145.525 where: short stacking energy: -61.278 Base-Backbone interact. energy: -0.097 local terms energy: -76.178044 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -218.308807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.308807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.752713 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -61.193 Base-Backbone interact. energy: -1.523 local terms energy: -69.550773 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -208.054392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.054392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.441440 (E_RNA) where: Base-Base interactions energy: -141.747 where: short stacking energy: -51.529 Base-Backbone interact. energy: -0.131 local terms energy: -66.973210 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -198.281099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.281099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.780586 (E_RNA) where: Base-Base interactions energy: -126.584 where: short stacking energy: -54.212 Base-Backbone interact. energy: -1.331 local terms energy: -70.865106 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -186.542111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.542111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.351091 (E_RNA) where: Base-Base interactions energy: -123.027 where: short stacking energy: -46.698 Base-Backbone interact. energy: -0.109 local terms energy: -64.635406 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -14.570 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -166.168708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.168708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.347316 (E_RNA) where: Base-Base interactions energy: -110.174 where: short stacking energy: -35.447 Base-Backbone interact. energy: -0.723 local terms energy: -56.125440 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -8.698 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -112.088356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.088356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.827622 (E_RNA) where: Base-Base interactions energy: -72.269 where: short stacking energy: -23.729 Base-Backbone interact. energy: 0.004 local terms energy: -44.612026 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -13.309 flat angles C4'-P-C4' energy: -10.629 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -245.628567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.628567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.628567 (E_RNA) where: Base-Base interactions energy: -159.321 where: short stacking energy: -72.509 Base-Backbone interact. energy: 1.534 local terms energy: -88.686758 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -19.873 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -239.610074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.610074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.692567 (E_RNA) where: Base-Base interactions energy: -158.570 where: short stacking energy: -71.298 Base-Backbone interact. energy: -0.249 local terms energy: -83.685923 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -218.651932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.651932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.221068 (E_RNA) where: Base-Base interactions energy: -144.781 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.124 local terms energy: -74.315917 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -16.540 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: 444 Temperature: 1.092857 Total energy: -213.598559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.598559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.098501 (E_RNA) where: Base-Base interactions energy: -149.040 where: short stacking energy: -70.036 Base-Backbone interact. energy: -1.097 local terms energy: -64.960958 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -194.424624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.424624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.053232 (E_RNA) where: Base-Base interactions energy: -125.594 where: short stacking energy: -51.185 Base-Backbone interact. energy: -0.254 local terms energy: -70.731070 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -13.260 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -190.439298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.439298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.492329 (E_RNA) where: Base-Base interactions energy: -124.038 where: short stacking energy: -44.718 Base-Backbone interact. energy: -1.148 local terms energy: -66.305664 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -163.692129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.692129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.749644 (E_RNA) where: Base-Base interactions energy: -115.555 where: short stacking energy: -48.791 Base-Backbone interact. energy: -1.051 local terms energy: -48.879651 where: bonds (distance) C4'-P energy: -8.891 bonds (distance) P-C4' energy: -9.643 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -101.207786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.207786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.893669 (E_RNA) where: Base-Base interactions energy: -66.317 where: short stacking energy: -19.149 Base-Backbone interact. energy: -0.369 local terms energy: -42.380804 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -12.499 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -243.047634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.047634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.101541 (E_RNA) where: Base-Base interactions energy: -157.276 where: short stacking energy: -72.733 Base-Backbone interact. energy: 0.110 local terms energy: -86.465157 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -230.361459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.361459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.735185 (E_RNA) where: Base-Base interactions energy: -142.242 where: short stacking energy: -53.235 Base-Backbone interact. energy: -0.229 local terms energy: -88.776171 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -212.308282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.308282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.482211 (E_RNA) where: Base-Base interactions energy: -140.652 where: short stacking energy: -56.800 Base-Backbone interact. energy: -0.306 local terms energy: -71.524472 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -202.672541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.672541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.030113 (E_RNA) where: Base-Base interactions energy: -132.456 where: short stacking energy: -55.328 Base-Backbone interact. energy: -0.250 local terms energy: -70.323255 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -15.343 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: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -207.907044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.907044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.360606 (E_RNA) where: Base-Base interactions energy: -134.472 where: short stacking energy: -54.563 Base-Backbone interact. energy: -0.340 local terms energy: -73.886636 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -185.132891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.132891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.275611 (E_RNA) where: Base-Base interactions energy: -114.783 where: short stacking energy: -33.513 Base-Backbone interact. energy: -1.263 local terms energy: -71.312480 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -153.686656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.686656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.694619 (E_RNA) where: Base-Base interactions energy: -106.519 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.927 local terms energy: -51.248339 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -2.772 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -113.129421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.129421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.848666 (E_RNA) where: Base-Base interactions energy: -75.084 where: short stacking energy: -31.608 Base-Backbone interact. energy: 0.306 local terms energy: -47.392850 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -1.679 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 8.719 (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: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -238.250334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.250334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.455266 (E_RNA) where: Base-Base interactions energy: -156.411 where: short stacking energy: -70.432 Base-Backbone interact. energy: -0.109 local terms energy: -82.939722 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -229.882181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.882181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.899459 (E_RNA) where: Base-Base interactions energy: -145.974 where: short stacking energy: -62.895 Base-Backbone interact. energy: -0.414 local terms energy: -85.546662 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -234.806713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.806713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.853137 (E_RNA) where: Base-Base interactions energy: -151.502 where: short stacking energy: -73.017 Base-Backbone interact. energy: -0.632 local terms energy: -82.719088 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -19.280 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: 2 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -214.683114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.683114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.052911 (E_RNA) where: Base-Base interactions energy: -142.824 where: short stacking energy: -63.749 Base-Backbone interact. energy: -0.188 local terms energy: -72.041024 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -15.676 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -193.536940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.536940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.913021 (E_RNA) where: Base-Base interactions energy: -130.285 where: short stacking energy: -48.531 Base-Backbone interact. energy: -0.565 local terms energy: -65.118707 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -154.791203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.791203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.617951 (E_RNA) where: Base-Base interactions energy: -94.312 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.528 local terms energy: -63.767877 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -146.240840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.240840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.970354 (E_RNA) where: Base-Base interactions energy: -87.390 where: short stacking energy: -21.830 Base-Backbone interact. energy: -0.186 local terms energy: -61.394673 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 2.730 (S_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: 446 Temperature: 1.350000 Total energy: -114.749822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.749822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.978991 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -32.576 Base-Backbone interact. energy: -0.576 local terms energy: -54.186222 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -246.804074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.804074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.804074 (E_RNA) where: Base-Base interactions energy: -164.644 where: short stacking energy: -75.702 Base-Backbone interact. energy: -0.199 local terms energy: -81.960366 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -230.471805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.471805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.920279 (E_RNA) where: Base-Base interactions energy: -157.176 where: short stacking energy: -70.322 Base-Backbone interact. energy: -0.283 local terms energy: -74.830158 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -219.259087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.259087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.512798 (E_RNA) where: Base-Base interactions energy: -145.825 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.708 local terms energy: -72.979889 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -196.542895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.542895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.678391 (E_RNA) where: Base-Base interactions energy: -131.285 where: short stacking energy: -46.073 Base-Backbone interact. energy: -0.282 local terms energy: -65.110599 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -206.839081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.839081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.865380 (E_RNA) where: Base-Base interactions energy: -138.027 where: short stacking energy: -56.966 Base-Backbone interact. energy: -0.126 local terms energy: -68.927113 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -165.650809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.650809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.740503 (E_RNA) where: Base-Base interactions energy: -110.400 where: short stacking energy: -41.898 Base-Backbone interact. energy: -0.418 local terms energy: -58.922586 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -161.579978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.579978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.315105 (E_RNA) where: Base-Base interactions energy: -95.004 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.447 local terms energy: -69.419452 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -112.659002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.659002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.716945 (E_RNA) where: Base-Base interactions energy: -74.660 where: short stacking energy: -30.627 Base-Backbone interact. energy: -0.531 local terms energy: -46.525992 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -7.871 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -3.019 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -245.562130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.562130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.625054 (E_RNA) where: Base-Base interactions energy: -162.170 where: short stacking energy: -75.276 Base-Backbone interact. energy: -0.354 local terms energy: -83.101571 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -230.116077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.116077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.452471 (E_RNA) where: Base-Base interactions energy: -145.178 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.350 local terms energy: -86.734053 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -217.767138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.767138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.421960 (E_RNA) where: Base-Base interactions energy: -144.815 where: short stacking energy: -59.817 Base-Backbone interact. energy: -0.593 local terms energy: -73.014227 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -15.200 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -192.630472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.630472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.807554 (E_RNA) where: Base-Base interactions energy: -129.267 where: short stacking energy: -52.629 Base-Backbone interact. energy: 0.234 local terms energy: -63.775002 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -198.842417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.842417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.543918 (E_RNA) where: Base-Base interactions energy: -133.673 where: short stacking energy: -55.721 Base-Backbone interact. energy: -0.126 local terms energy: -66.960419 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -168.960623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.960623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.405254 (E_RNA) where: Base-Base interactions energy: -113.955 where: short stacking energy: -44.331 Base-Backbone interact. energy: 1.885 local terms energy: -57.334926 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -2.587 tors. eta vs tors. theta energy: -10.482 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: 3 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -164.436834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.436834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.235069 (E_RNA) where: Base-Base interactions energy: -107.590 where: short stacking energy: -41.576 Base-Backbone interact. energy: -0.593 local terms energy: -58.052746 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -109.006166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.006166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.519935 (E_RNA) where: Base-Base interactions energy: -76.455 where: short stacking energy: -22.823 Base-Backbone interact. energy: 0.323 local terms energy: -38.387524 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -9.281 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 5.514 (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: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -243.396495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.396495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.490453 (E_RNA) where: Base-Base interactions energy: -165.157 where: short stacking energy: -79.405 Base-Backbone interact. energy: -0.290 local terms energy: -78.043947 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -21.723 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -235.167686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.167686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.223961 (E_RNA) where: Base-Base interactions energy: -152.050 where: short stacking energy: -65.610 Base-Backbone interact. energy: 3.001 local terms energy: -88.849045 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -200.183195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.183195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.114951 (E_RNA) where: Base-Base interactions energy: -124.101 where: short stacking energy: -50.570 Base-Backbone interact. energy: 1.288 local terms energy: -78.611115 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -207.091623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.091623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.376124 (E_RNA) where: Base-Base interactions energy: -138.893 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.261 local terms energy: -68.222652 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -13.905 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: 5 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -214.325653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.325653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.200331 (E_RNA) where: Base-Base interactions energy: -138.115 where: short stacking energy: -59.648 Base-Backbone interact. energy: -1.291 local terms energy: -75.794277 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -150.696934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.696934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.109492 (E_RNA) where: Base-Base interactions energy: -102.516 where: short stacking energy: -39.821 Base-Backbone interact. energy: -0.612 local terms energy: -55.662685 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -198.054965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.054965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.218113 (E_RNA) where: Base-Base interactions energy: -140.280 where: short stacking energy: -55.668 Base-Backbone interact. energy: -0.993 local terms energy: -56.945617 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -127.559172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.559172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.184458 (E_RNA) where: Base-Base interactions energy: -93.946 where: short stacking energy: -32.312 Base-Backbone interact. energy: -0.279 local terms energy: -40.958833 where: bonds (distance) C4'-P energy: -7.267 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -1.945 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: -3.275 Dist. restrs. and SS energy: 7.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -239.447316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.447316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.713824 (E_RNA) where: Base-Base interactions energy: -156.563 where: short stacking energy: -74.077 Base-Backbone interact. energy: -0.346 local terms energy: -84.469550 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -242.011904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.011904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.105018 (E_RNA) where: Base-Base interactions energy: -159.052 where: short stacking energy: -73.799 Base-Backbone interact. energy: 0.086 local terms energy: -83.138970 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -205.787194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.787194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.439166 (E_RNA) where: Base-Base interactions energy: -133.338 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.261 local terms energy: -75.129853 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 1.652 (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: 1 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -215.181621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.181621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.326931 (E_RNA) where: Base-Base interactions energy: -139.838 where: short stacking energy: -55.781 Base-Backbone interact. energy: -0.609 local terms energy: -74.879740 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -199.194069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.194069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.473274 (E_RNA) where: Base-Base interactions energy: -136.561 where: short stacking energy: -53.403 Base-Backbone interact. energy: -0.700 local terms energy: -62.553221 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -172.720954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.720954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.883326 (E_RNA) where: Base-Base interactions energy: -109.058 where: short stacking energy: -40.267 Base-Backbone interact. energy: -0.160 local terms energy: -71.665598 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -11.541 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: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -122.844678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.844678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.658596 (E_RNA) where: Base-Base interactions energy: -75.342 where: short stacking energy: -24.475 Base-Backbone interact. energy: -0.105 local terms energy: -51.912538 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -11.558 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -180.503279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.503279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.097365 (E_RNA) where: Base-Base interactions energy: -112.192 where: short stacking energy: -38.842 Base-Backbone interact. energy: -0.549 local terms energy: -68.357010 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -10.134 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: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -231.262219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.262219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.507817 (E_RNA) where: Base-Base interactions energy: -145.812 where: short stacking energy: -64.213 Base-Backbone interact. energy: 1.357 local terms energy: -88.204141 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -22.057 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -235.613004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.613004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.070094 (E_RNA) where: Base-Base interactions energy: -152.696 where: short stacking energy: -71.579 Base-Backbone interact. energy: -0.182 local terms energy: -83.191238 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -20.049 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: 2 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -217.600535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.600535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.037667 (E_RNA) where: Base-Base interactions energy: -142.386 where: short stacking energy: -64.245 Base-Backbone interact. energy: -0.172 local terms energy: -76.222126 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.437 (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: 1 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -207.683402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.683402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.565698 (E_RNA) where: Base-Base interactions energy: -136.629 where: short stacking energy: -52.974 Base-Backbone interact. energy: -0.790 local terms energy: -71.147431 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -207.391354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.391354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.956967 (E_RNA) where: Base-Base interactions energy: -140.225 where: short stacking energy: -55.006 Base-Backbone interact. energy: -0.576 local terms energy: -67.155900 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -11.574 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: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -179.923217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.923217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.422443 (E_RNA) where: Base-Base interactions energy: -112.731 where: short stacking energy: -42.590 Base-Backbone interact. energy: -0.524 local terms energy: -69.180682 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -118.690386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.081801 (E_RNA) where: Base-Base interactions energy: -75.735 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.261 local terms energy: -47.085577 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -0.579 tors. eta vs tors. theta energy: -8.722 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -160.575378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.575378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.563247 (E_RNA) where: Base-Base interactions energy: -111.154 where: short stacking energy: -34.866 Base-Backbone interact. energy: -0.853 local terms energy: -49.556192 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -237.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.349375 (E_RNA) where: Base-Base interactions energy: -156.388 where: short stacking energy: -70.281 Base-Backbone interact. energy: -0.136 local terms energy: -80.825023 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -228.541791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.541791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.625780 (E_RNA) where: Base-Base interactions energy: -148.531 where: short stacking energy: -60.004 Base-Backbone interact. energy: -0.294 local terms energy: -81.422800 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -17.278 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -219.593083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.593083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.864693 (E_RNA) where: Base-Base interactions energy: -150.966 where: short stacking energy: -65.046 Base-Backbone interact. energy: 2.145 local terms energy: -71.043392 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -209.170329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.170329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.443514 (E_RNA) where: Base-Base interactions energy: -148.052 where: short stacking energy: -66.358 Base-Backbone interact. energy: -0.173 local terms energy: -61.614889 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -19.198 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -182.356475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.356475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.324268 (E_RNA) where: Base-Base interactions energy: -125.508 where: short stacking energy: -50.942 Base-Backbone interact. energy: -0.455 local terms energy: -57.839527 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: 1.719 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -190.674197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.674197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.859977 (E_RNA) where: Base-Base interactions energy: -129.750 where: short stacking energy: -51.446 Base-Backbone interact. energy: -0.642 local terms energy: -60.467374 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -187.101517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.101517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.627890 (E_RNA) where: Base-Base interactions energy: -123.823 where: short stacking energy: -42.241 Base-Backbone interact. energy: -0.552 local terms energy: -63.253164 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -5.927 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -9.766 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: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -133.487285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.487285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.470229 (E_RNA) where: Base-Base interactions energy: -89.274 where: short stacking energy: -26.490 Base-Backbone interact. energy: -0.098 local terms energy: -49.098155 where: bonds (distance) C4'-P energy: -9.620 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -10.404 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -243.820193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.820193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.065686 (E_RNA) where: Base-Base interactions energy: -156.024 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.192 local terms energy: -87.849355 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -19.334 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -224.878788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.878788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.878788 (E_RNA) where: Base-Base interactions energy: -149.085 where: short stacking energy: -58.790 Base-Backbone interact. energy: 0.084 local terms energy: -75.878002 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -220.763785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.763785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.377972 (E_RNA) where: Base-Base interactions energy: -149.232 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.410 local terms energy: -72.380530 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -17.063 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -218.421004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.421004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.617958 (E_RNA) where: Base-Base interactions energy: -140.176 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.202 local terms energy: -79.884506 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -189.679410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.679410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.271517 (E_RNA) where: Base-Base interactions energy: -125.512 where: short stacking energy: -49.136 Base-Backbone interact. energy: -0.807 local terms energy: -63.952282 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -15.551 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: 8 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -180.947364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.947364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.498940 (E_RNA) where: Base-Base interactions energy: -122.161 where: short stacking energy: -47.209 Base-Backbone interact. energy: -1.145 local terms energy: -58.192417 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -6.636 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -170.057584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.057584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.446156 (E_RNA) where: Base-Base interactions energy: -113.251 where: short stacking energy: -40.718 Base-Backbone interact. energy: -0.623 local terms energy: -60.066905 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -152.007943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.007943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.599182 (E_RNA) where: Base-Base interactions energy: -105.440 where: short stacking energy: -34.564 Base-Backbone interact. energy: -0.107 local terms energy: -49.052318 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -236.623480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.623480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.656384 (E_RNA) where: Base-Base interactions energy: -152.873 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.179 local terms energy: -83.603769 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -19.475 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: 1 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -229.470267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.470267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.669429 (E_RNA) where: Base-Base interactions energy: -144.756 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.505 local terms energy: -84.408720 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -16.452 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: 2 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -215.230912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.230912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.469755 (E_RNA) where: Base-Base interactions energy: -142.494 where: short stacking energy: -63.343 Base-Backbone interact. energy: -0.313 local terms energy: -73.761435 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -227.124457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.124457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.620147 (E_RNA) where: Base-Base interactions energy: -149.164 where: short stacking energy: -70.087 Base-Backbone interact. energy: 0.307 local terms energy: -79.590195 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -21.083 Dist. restrs. and SS energy: 0.496 (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: 8 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -189.832969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.832969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.038579 (E_RNA) where: Base-Base interactions energy: -126.202 where: short stacking energy: -48.077 Base-Backbone interact. energy: -0.571 local terms energy: -63.264988 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -203.075135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.075135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.637413 (E_RNA) where: Base-Base interactions energy: -135.297 where: short stacking energy: -60.956 Base-Backbone interact. energy: -0.452 local terms energy: -67.949873 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -175.980906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.980906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.449710 (E_RNA) where: Base-Base interactions energy: -118.214 where: short stacking energy: -54.058 Base-Backbone interact. energy: 0.913 local terms energy: -60.749931 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -14.821 flat angles P-C4'-P energy: -3.622 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -147.564841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.564841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.798749 (E_RNA) where: Base-Base interactions energy: -107.690 where: short stacking energy: -37.838 Base-Backbone interact. energy: -0.206 local terms energy: -42.060563 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -5.682 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -229.712602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.712602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.928194 (E_RNA) where: Base-Base interactions energy: -153.122 where: short stacking energy: -66.056 Base-Backbone interact. energy: -0.169 local terms energy: -78.018409 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.216 (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: 2 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -218.740564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.740564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.880200 (E_RNA) where: Base-Base interactions energy: -146.685 where: short stacking energy: -56.626 Base-Backbone interact. energy: -0.182 local terms energy: -72.757587 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -10.802 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -212.499757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.499757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.588282 (E_RNA) where: Base-Base interactions energy: -139.621 where: short stacking energy: -57.308 Base-Backbone interact. energy: -0.264 local terms energy: -74.023156 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -14.106 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -221.392965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.392965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.411785 (E_RNA) where: Base-Base interactions energy: -142.156 where: short stacking energy: -65.365 Base-Backbone interact. energy: -0.064 local terms energy: -81.750787 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -179.795251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.795251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.119961 (E_RNA) where: Base-Base interactions energy: -119.006 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.693 local terms energy: -60.421102 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -10.715 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -200.579446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.579446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.133522 (E_RNA) where: Base-Base interactions energy: -135.832 where: short stacking energy: -50.563 Base-Backbone interact. energy: -0.041 local terms energy: -67.648971 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -14.049 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -10.620 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -163.020447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.020447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.459948 (E_RNA) where: Base-Base interactions energy: -112.307 where: short stacking energy: -40.306 Base-Backbone interact. energy: 0.396 local terms energy: -55.153622 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -8.979 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -8.026 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -156.128810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.128810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.320547 (E_RNA) where: Base-Base interactions energy: -104.215 where: short stacking energy: -34.481 Base-Backbone interact. energy: -0.033 local terms energy: -55.071705 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -6.477 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -4.981 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -239.589372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.589372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.786462 (E_RNA) where: Base-Base interactions energy: -159.830 where: short stacking energy: -74.405 Base-Backbone interact. energy: -0.235 local terms energy: -79.895375 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -19.175 Dist. restrs. and SS energy: 0.197 (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: 2 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -235.694195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.694195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.848334 (E_RNA) where: Base-Base interactions energy: -153.780 where: short stacking energy: -68.026 Base-Backbone interact. energy: -0.155 local terms energy: -82.481224 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -229.901539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.901539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.190874 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -70.396 Base-Backbone interact. energy: -0.214 local terms energy: -83.300131 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -210.334741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.334741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.383754 (E_RNA) where: Base-Base interactions energy: -143.951 where: short stacking energy: -54.260 Base-Backbone interact. energy: -0.459 local terms energy: -67.517445 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -219.235352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.235352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.464159 (E_RNA) where: Base-Base interactions energy: -146.282 where: short stacking energy: -64.247 Base-Backbone interact. energy: -0.246 local terms energy: -72.936451 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -172.745669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.745669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.776247 (E_RNA) where: Base-Base interactions energy: -118.036 where: short stacking energy: -43.977 Base-Backbone interact. energy: -0.266 local terms energy: -54.474528 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -10.067 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: 6 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -151.338273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.338273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.364583 (E_RNA) where: Base-Base interactions energy: -100.061 where: short stacking energy: -26.398 Base-Backbone interact. energy: -0.048 local terms energy: -55.255729 where: bonds (distance) C4'-P energy: -5.444 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -9.687 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -141.936077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.936077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.971398 (E_RNA) where: Base-Base interactions energy: -89.499 where: short stacking energy: -28.572 Base-Backbone interact. energy: -0.255 local terms energy: -56.217134 where: bonds (distance) C4'-P energy: -9.422 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 4.035 (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: 457 Temperature: 0.900000 Total energy: -241.474552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.474552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.879004 (E_RNA) where: Base-Base interactions energy: -159.502 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.242 local terms energy: -82.134985 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -222.488981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.488981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.348996 (E_RNA) where: Base-Base interactions energy: -149.795 where: short stacking energy: -69.788 Base-Backbone interact. energy: -0.281 local terms energy: -74.285884 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -18.465 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -206.815696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.815696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.251041 (E_RNA) where: Base-Base interactions energy: -139.437 where: short stacking energy: -57.152 Base-Backbone interact. energy: -0.033 local terms energy: -70.110708 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.435 (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: 5 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -216.901466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.901466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.062359 (E_RNA) where: Base-Base interactions energy: -139.390 where: short stacking energy: -57.750 Base-Backbone interact. energy: -0.371 local terms energy: -77.586058 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -16.788 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -198.515416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.515416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.798973 (E_RNA) where: Base-Base interactions energy: -124.983 where: short stacking energy: -47.471 Base-Backbone interact. energy: -0.397 local terms energy: -73.456864 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -13.474 Dist. restrs. and SS energy: 0.284 (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: 6 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -161.124453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.124453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.875093 (E_RNA) where: Base-Base interactions energy: -109.786 where: short stacking energy: -38.297 Base-Backbone interact. energy: -0.131 local terms energy: -56.958642 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -8.158 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 5.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -190.183926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.183926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.285464 (E_RNA) where: Base-Base interactions energy: -120.711 where: short stacking energy: -49.473 Base-Backbone interact. energy: -0.358 local terms energy: -69.456993 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -116.622130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.622130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.919351 (E_RNA) where: Base-Base interactions energy: -85.305 where: short stacking energy: -29.533 Base-Backbone interact. energy: -0.986 local terms energy: -41.681131 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -4.383 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -236.277422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.277422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.341313 (E_RNA) where: Base-Base interactions energy: -159.935 where: short stacking energy: -67.935 Base-Backbone interact. energy: -0.283 local terms energy: -76.123294 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -16.370 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: 458 Temperature: 0.964286 Total energy: -213.184475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.297176 (E_RNA) where: Base-Base interactions energy: -135.929 where: short stacking energy: -53.410 Base-Backbone interact. energy: -0.574 local terms energy: -77.188739 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -213.252045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.252045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.457026 (E_RNA) where: Base-Base interactions energy: -140.628 where: short stacking energy: -60.926 Base-Backbone interact. energy: -0.066 local terms energy: -76.781373 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -190.718910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.718910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.502170 (E_RNA) where: Base-Base interactions energy: -127.623 where: short stacking energy: -52.430 Base-Backbone interact. energy: 0.126 local terms energy: -64.278547 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -12.225 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -221.850110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.850110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.347474 (E_RNA) where: Base-Base interactions energy: -152.120 where: short stacking energy: -63.673 Base-Backbone interact. energy: -0.337 local terms energy: -69.890603 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -174.589175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.589175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.557467 (E_RNA) where: Base-Base interactions energy: -114.224 where: short stacking energy: -35.685 Base-Backbone interact. energy: -0.121 local terms energy: -66.211949 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 5.968 (S_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: 458 Temperature: 1.285714 Total energy: -175.019178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.019178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.253359 (E_RNA) where: Base-Base interactions energy: -117.197 where: short stacking energy: -40.004 Base-Backbone interact. energy: -0.217 local terms energy: -58.839302 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -114.762133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.762133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.022029 (E_RNA) where: Base-Base interactions energy: -72.142 where: short stacking energy: -29.475 Base-Backbone interact. energy: -0.315 local terms energy: -51.467744 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -1.750 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -230.390374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.390374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.543940 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.120 local terms energy: -81.767956 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -204.342881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.342881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.985632 (E_RNA) where: Base-Base interactions energy: -133.496 where: short stacking energy: -52.032 Base-Backbone interact. energy: -0.093 local terms energy: -71.397246 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -13.835 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: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -219.101186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.101186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.387546 (E_RNA) where: Base-Base interactions energy: -145.172 where: short stacking energy: -60.839 Base-Backbone interact. energy: -0.144 local terms energy: -76.549866 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -214.019357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.019357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.059254 (E_RNA) where: Base-Base interactions energy: -143.785 where: short stacking energy: -56.079 Base-Backbone interact. energy: -0.562 local terms energy: -70.827916 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -194.109855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.109855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.821700 (E_RNA) where: Base-Base interactions energy: -128.940 where: short stacking energy: -53.799 Base-Backbone interact. energy: -0.433 local terms energy: -65.629618 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -11.664 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -179.770475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.770475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.826818 (E_RNA) where: Base-Base interactions energy: -111.699 where: short stacking energy: -40.228 Base-Backbone interact. energy: -0.144 local terms energy: -73.983103 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -186.223947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.223947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.671183 (E_RNA) where: Base-Base interactions energy: -125.600 where: short stacking energy: -42.818 Base-Backbone interact. energy: -0.278 local terms energy: -61.985201 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -9.701 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -121.749216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.749216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.701185 (E_RNA) where: Base-Base interactions energy: -84.992 where: short stacking energy: -34.482 Base-Backbone interact. energy: -0.364 local terms energy: -41.344578 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -7.585 flat angles C4'-P-C4' energy: -5.612 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -218.715476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.715476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.417306 (E_RNA) where: Base-Base interactions energy: -150.506 where: short stacking energy: -67.310 Base-Backbone interact. energy: -0.009 local terms energy: -68.902020 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -14.474 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: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -219.438050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.438050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.756751 (E_RNA) where: Base-Base interactions energy: -144.990 where: short stacking energy: -64.065 Base-Backbone interact. energy: -0.232 local terms energy: -74.710999 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -216.615530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.615530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.065470 (E_RNA) where: Base-Base interactions energy: -143.941 where: short stacking energy: -62.619 Base-Backbone interact. energy: -0.320 local terms energy: -73.248182 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -15.219 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -212.421580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.421580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.604614 (E_RNA) where: Base-Base interactions energy: -141.066 where: short stacking energy: -57.235 Base-Backbone interact. energy: -0.106 local terms energy: -71.597217 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -186.976527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.976527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.740703 (E_RNA) where: Base-Base interactions energy: -126.034 where: short stacking energy: -49.304 Base-Backbone interact. energy: 1.403 local terms energy: -67.110016 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -180.497582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.497582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.026268 (E_RNA) where: Base-Base interactions energy: -114.507 where: short stacking energy: -37.774 Base-Backbone interact. energy: -0.300 local terms energy: -68.218441 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -12.348 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -179.576232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.576232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.245416 (E_RNA) where: Base-Base interactions energy: -120.885 where: short stacking energy: -44.310 Base-Backbone interact. energy: -0.254 local terms energy: -61.106792 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -117.336109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.336109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.785829 (E_RNA) where: Base-Base interactions energy: -84.529 where: short stacking energy: -30.113 Base-Backbone interact. energy: 0.267 local terms energy: -35.523804 where: bonds (distance) C4'-P energy: -2.788 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -1.509 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 2.450 (S_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: 461 Temperature: 0.900000 Total energy: -228.766785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.766785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.289451 (E_RNA) where: Base-Base interactions energy: -159.746 where: short stacking energy: -72.496 Base-Backbone interact. energy: -0.120 local terms energy: -70.120917 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -232.960181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.960181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.329646 (E_RNA) where: Base-Base interactions energy: -147.070 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.293 local terms energy: -85.966761 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -18.329 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -217.168274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.168274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.174032 (E_RNA) where: Base-Base interactions energy: -147.053 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.404 local terms energy: -69.902073 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -208.468049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.468049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.761263 (E_RNA) where: Base-Base interactions energy: -137.108 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.078 local terms energy: -71.912050 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -179.873930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.873930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.753721 (E_RNA) where: Base-Base interactions energy: -115.709 where: short stacking energy: -47.099 Base-Backbone interact. energy: 0.156 local terms energy: -67.200447 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -12.650 Dist. restrs. and SS energy: 2.880 (S_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: 461 Temperature: 1.221429 Total energy: -176.577098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.577098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.029977 (E_RNA) where: Base-Base interactions energy: -122.355 where: short stacking energy: -50.310 Base-Backbone interact. energy: -0.303 local terms energy: -57.164435 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -189.357501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.357501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.904843 (E_RNA) where: Base-Base interactions energy: -116.795 where: short stacking energy: -43.148 Base-Backbone interact. energy: -0.345 local terms energy: -73.764867 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -113.402635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.402635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.748641 (E_RNA) where: Base-Base interactions energy: -57.875 where: short stacking energy: -24.957 Base-Backbone interact. energy: -0.125 local terms energy: -64.748566 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: 9.346 (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: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -235.175223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.175223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.521415 (E_RNA) where: Base-Base interactions energy: -152.097 where: short stacking energy: -66.682 Base-Backbone interact. energy: -0.414 local terms energy: -83.135736 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -16.417 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -231.700806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.700806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.320732 (E_RNA) where: Base-Base interactions energy: -151.766 where: short stacking energy: -70.544 Base-Backbone interact. energy: -0.312 local terms energy: -80.274386 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -214.139819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.139819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.614463 (E_RNA) where: Base-Base interactions energy: -136.168 where: short stacking energy: -54.049 Base-Backbone interact. energy: -0.197 local terms energy: -78.249610 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -17.129 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -204.964592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.964592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.111257 (E_RNA) where: Base-Base interactions energy: -134.362 where: short stacking energy: -49.139 Base-Backbone interact. energy: -0.389 local terms energy: -70.360102 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -11.492 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -184.609805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.609805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.014182 (E_RNA) where: Base-Base interactions energy: -117.434 where: short stacking energy: -36.079 Base-Backbone interact. energy: -0.514 local terms energy: -68.655018 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -184.684815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.684815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.884936 (E_RNA) where: Base-Base interactions energy: -121.470 where: short stacking energy: -50.048 Base-Backbone interact. energy: -0.248 local terms energy: -67.539432 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -10.797 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -12.812 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -193.187154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.187154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.206771 (E_RNA) where: Base-Base interactions energy: -132.136 where: short stacking energy: -47.125 Base-Backbone interact. energy: -0.117 local terms energy: -60.954158 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -10.714 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -13.736 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -128.279917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.155487 (E_RNA) where: Base-Base interactions energy: -79.151 where: short stacking energy: -23.792 Base-Backbone interact. energy: -0.193 local terms energy: -53.938481 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -232.334133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.334133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.681240 (E_RNA) where: Base-Base interactions energy: -155.623 where: short stacking energy: -71.145 Base-Backbone interact. energy: -0.371 local terms energy: -76.691095 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -210.906272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.906272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.164311 (E_RNA) where: Base-Base interactions energy: -138.716 where: short stacking energy: -54.689 Base-Backbone interact. energy: -0.212 local terms energy: -72.236399 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -13.414 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: 7 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -220.225240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.225240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.975709 (E_RNA) where: Base-Base interactions energy: -150.653 where: short stacking energy: -72.386 Base-Backbone interact. energy: 0.269 local terms energy: -71.072508 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -205.657311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.657311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.445084 (E_RNA) where: Base-Base interactions energy: -135.538 where: short stacking energy: -52.991 Base-Backbone interact. energy: -0.594 local terms energy: -70.313035 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -178.204655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.204655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.303429 (E_RNA) where: Base-Base interactions energy: -124.795 where: short stacking energy: -47.953 Base-Backbone interact. energy: -0.459 local terms energy: -54.860529 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -6.316 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 0.099 (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: 5 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -195.310898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.310898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.632445 (E_RNA) where: Base-Base interactions energy: -132.930 where: short stacking energy: -53.330 Base-Backbone interact. energy: 0.400 local terms energy: -63.102997 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -11.262 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: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -154.086386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.086386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.367152 (E_RNA) where: Base-Base interactions energy: -101.831 where: short stacking energy: -48.248 Base-Backbone interact. energy: -0.091 local terms energy: -57.444308 where: bonds (distance) C4'-P energy: -11.457 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -2.359 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -125.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.295415 (E_RNA) where: Base-Base interactions energy: -81.326 where: short stacking energy: -38.603 Base-Backbone interact. energy: 0.347 local terms energy: -56.295492 where: bonds (distance) C4'-P energy: -8.294 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -10.363 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.979 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -216.553832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.553832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.228022 (E_RNA) where: Base-Base interactions energy: -142.220 where: short stacking energy: -57.193 Base-Backbone interact. energy: -0.176 local terms energy: -74.831916 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -238.129523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.129523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.628424 (E_RNA) where: Base-Base interactions energy: -150.571 where: short stacking energy: -68.425 Base-Backbone interact. energy: -0.537 local terms energy: -87.673968 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -221.316039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.316039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.511151 (E_RNA) where: Base-Base interactions energy: -137.085 where: short stacking energy: -60.848 Base-Backbone interact. energy: -0.219 local terms energy: -84.206732 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -203.320806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.320806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.551296 (E_RNA) where: Base-Base interactions energy: -133.940 where: short stacking energy: -43.743 Base-Backbone interact. energy: -0.607 local terms energy: -69.004406 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -8.938 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -191.604076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.604076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.661942 (E_RNA) where: Base-Base interactions energy: -123.861 where: short stacking energy: -49.980 Base-Backbone interact. energy: -0.490 local terms energy: -68.310454 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -177.328963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.328963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.258381 (E_RNA) where: Base-Base interactions energy: -121.562 where: short stacking energy: -50.467 Base-Backbone interact. energy: 1.960 local terms energy: -61.029844 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -156.139366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.139366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.380550 (E_RNA) where: Base-Base interactions energy: -104.174 where: short stacking energy: -34.270 Base-Backbone interact. energy: -0.265 local terms energy: -56.281938 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -2.374 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -10.224 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -79.746347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.746347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.480971 (E_RNA) where: Base-Base interactions energy: -38.314 where: short stacking energy: -16.351 Base-Backbone interact. energy: -0.271 local terms energy: -51.940462 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 10.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -215.556304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.556304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.302770 (E_RNA) where: Base-Base interactions energy: -133.515 where: short stacking energy: -51.598 Base-Backbone interact. energy: -0.120 local terms energy: -82.934025 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -231.208187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.208187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.473022 (E_RNA) where: Base-Base interactions energy: -142.609 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.306 local terms energy: -89.987140 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.265 (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: 7 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -216.688983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.688983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.839115 (E_RNA) where: Base-Base interactions energy: -139.467 where: short stacking energy: -55.711 Base-Backbone interact. energy: -0.045 local terms energy: -77.327698 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -207.813016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.813016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.931518 (E_RNA) where: Base-Base interactions energy: -135.773 where: short stacking energy: -51.136 Base-Backbone interact. energy: -0.219 local terms energy: -71.939439 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -10.306 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -179.198516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.198516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.340678 (E_RNA) where: Base-Base interactions energy: -136.828 where: short stacking energy: -56.536 Base-Backbone interact. energy: -0.429 local terms energy: -43.221355 where: bonds (distance) C4'-P energy: -7.297 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -2.810 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -173.677842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.677842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.376576 (E_RNA) where: Base-Base interactions energy: -107.387 where: short stacking energy: -42.532 Base-Backbone interact. energy: -1.047 local terms energy: -69.065249 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -12.535 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -210.724403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.724403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.126790 (E_RNA) where: Base-Base interactions energy: -140.432 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.843 local terms energy: -69.852144 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -15.258 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: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -77.325485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.325485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.752991 (E_RNA) where: Base-Base interactions energy: -51.964 where: short stacking energy: -11.876 Base-Backbone interact. energy: -0.240 local terms energy: -30.990495 where: bonds (distance) C4'-P energy: -9.192 bonds (distance) P-C4' energy: -8.553 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -226.014206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.014206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.118433 (E_RNA) where: Base-Base interactions energy: -144.399 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.423 local terms energy: -81.296157 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -14.490 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -216.356193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.356193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.837266 (E_RNA) where: Base-Base interactions energy: -139.971 where: short stacking energy: -64.193 Base-Backbone interact. energy: -0.202 local terms energy: -76.722086 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -210.827565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.827565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.361668 (E_RNA) where: Base-Base interactions energy: -142.216 where: short stacking energy: -62.490 Base-Backbone interact. energy: -0.318 local terms energy: -68.827326 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -207.987007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.987007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166065 (E_RNA) where: Base-Base interactions energy: -135.051 where: short stacking energy: -53.447 Base-Backbone interact. energy: -0.374 local terms energy: -73.137687 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -162.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.375539 (E_RNA) where: Base-Base interactions energy: -99.770 where: short stacking energy: -40.324 Base-Backbone interact. energy: 0.027 local terms energy: -65.834133 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -157.754107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.754107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.975777 (E_RNA) where: Base-Base interactions energy: -107.103 where: short stacking energy: -37.046 Base-Backbone interact. energy: 0.140 local terms energy: -54.013038 where: bonds (distance) C4'-P energy: -8.423 bonds (distance) P-C4' energy: -11.409 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -7.723 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -201.088674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.088674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.648272 (E_RNA) where: Base-Base interactions energy: -126.531 where: short stacking energy: -50.801 Base-Backbone interact. energy: -1.023 local terms energy: -74.910533 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -66.427314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.427314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.286264 (E_RNA) where: Base-Base interactions energy: -44.676 where: short stacking energy: -16.555 Base-Backbone interact. energy: -0.293 local terms energy: -35.317123 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -11.433 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: 4.606 Dist. restrs. and SS energy: 13.859 (S_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: 467 Temperature: 0.900000 Total energy: -235.113353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.113353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.298715 (E_RNA) where: Base-Base interactions energy: -148.803 where: short stacking energy: -61.884 Base-Backbone interact. energy: -0.657 local terms energy: -85.838751 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -18.143 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: 7 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -227.217634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.217634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.352329 (E_RNA) where: Base-Base interactions energy: -147.463 where: short stacking energy: -68.802 Base-Backbone interact. energy: 0.367 local terms energy: -80.832476 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -206.611338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.611338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.849174 (E_RNA) where: Base-Base interactions energy: -131.986 where: short stacking energy: -49.099 Base-Backbone interact. energy: -0.189 local terms energy: -75.674544 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -180.541452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.541452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.924393 (E_RNA) where: Base-Base interactions energy: -118.163 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.858 local terms energy: -64.903325 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 3.383 (S_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: 467 Temperature: 1.157143 Total energy: -196.246946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.246946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.907670 (E_RNA) where: Base-Base interactions energy: -127.849 where: short stacking energy: -50.177 Base-Backbone interact. energy: -0.495 local terms energy: -71.145654 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -175.141715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.141715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.834816 (E_RNA) where: Base-Base interactions energy: -112.325 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.590 local terms energy: -63.926026 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -149.533325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.533325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.934901 (E_RNA) where: Base-Base interactions energy: -104.407 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.464 local terms energy: -49.164053 where: bonds (distance) C4'-P energy: -8.207 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -9.960 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -96.240559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.240559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.244583 (E_RNA) where: Base-Base interactions energy: -56.184 where: short stacking energy: -33.379 Base-Backbone interact. energy: -2.084 local terms energy: -51.957648 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -8.857 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -235.653081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.653081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.715716 (E_RNA) where: Base-Base interactions energy: -150.075 where: short stacking energy: -68.053 Base-Backbone interact. energy: -0.270 local terms energy: -85.370740 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -233.127971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.127971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.338230 (E_RNA) where: Base-Base interactions energy: -149.024 where: short stacking energy: -65.204 Base-Backbone interact. energy: -1.152 local terms energy: -83.162104 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -19.788 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: 6 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -173.050307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.050307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.369266 (E_RNA) where: Base-Base interactions energy: -112.703 where: short stacking energy: -30.572 Base-Backbone interact. energy: -0.105 local terms energy: -62.561766 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -204.911620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.911620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.623278 (E_RNA) where: Base-Base interactions energy: -138.658 where: short stacking energy: -57.122 Base-Backbone interact. energy: -0.225 local terms energy: -66.876249 where: bonds (distance) C4'-P energy: -8.369 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -189.459357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.459357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.848213 (E_RNA) where: Base-Base interactions energy: -124.186 where: short stacking energy: -46.865 Base-Backbone interact. energy: -0.670 local terms energy: -65.809913 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -9.834 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -204.752627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.752627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.131109 (E_RNA) where: Base-Base interactions energy: -125.977 where: short stacking energy: -45.206 Base-Backbone interact. energy: 1.210 local terms energy: -80.364661 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -13.884 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -147.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.922299 (E_RNA) where: Base-Base interactions energy: -98.675 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.600 local terms energy: -50.648071 where: bonds (distance) C4'-P energy: -9.807 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -1.459 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 2.857 (S_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: 468 Temperature: 1.350000 Total energy: -82.447816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.447816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.444635 (E_RNA) where: Base-Base interactions energy: -51.074 where: short stacking energy: -18.613 Base-Backbone interact. energy: -0.271 local terms energy: -41.965022 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -9.564 flat angles P-C4'-P energy: -5.591 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -227.984665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.984665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.686654 (E_RNA) where: Base-Base interactions energy: -149.975 where: short stacking energy: -66.486 Base-Backbone interact. energy: -0.290 local terms energy: -79.235034 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -232.000591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.000591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.170806 (E_RNA) where: Base-Base interactions energy: -151.958 where: short stacking energy: -65.646 Base-Backbone interact. energy: -0.464 local terms energy: -79.748891 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -173.053307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.053307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.492035 (E_RNA) where: Base-Base interactions energy: -116.620 where: short stacking energy: -39.840 Base-Backbone interact. energy: -0.331 local terms energy: -58.540994 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 2.439 (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: 8 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -204.911843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.911843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.364222 (E_RNA) where: Base-Base interactions energy: -138.958 where: short stacking energy: -58.632 Base-Backbone interact. energy: -0.715 local terms energy: -67.929036 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.238 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -190.129481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.129481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.358299 (E_RNA) where: Base-Base interactions energy: -128.671 where: short stacking energy: -55.125 Base-Backbone interact. energy: 0.350 local terms energy: -62.036936 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -200.209258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.209258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.422684 (E_RNA) where: Base-Base interactions energy: -137.776 where: short stacking energy: -54.741 Base-Backbone interact. energy: -0.539 local terms energy: -62.107617 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -10.276 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: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -165.157686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.157686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.603097 (E_RNA) where: Base-Base interactions energy: -105.709 where: short stacking energy: -33.230 Base-Backbone interact. energy: -0.333 local terms energy: -61.560674 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -74.104657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.104657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.221763 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -12.438 Base-Backbone interact. energy: -1.631 local terms energy: -42.256340 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: 4.068 Dist. restrs. and SS energy: 11.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -227.535187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.535187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.775935 (E_RNA) where: Base-Base interactions energy: -145.155 where: short stacking energy: -73.590 Base-Backbone interact. energy: 1.095 local terms energy: -86.320006 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 1.241 (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: 4 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -230.882525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.882525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.990584 (E_RNA) where: Base-Base interactions energy: -151.103 where: short stacking energy: -65.865 Base-Backbone interact. energy: -0.389 local terms energy: -80.035247 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -208.886295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.886295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.016193 (E_RNA) where: Base-Base interactions energy: -136.096 where: short stacking energy: -49.708 Base-Backbone interact. energy: 0.876 local terms energy: -73.796278 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -11.666 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -160.023753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.023753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.109736 (E_RNA) where: Base-Base interactions energy: -109.075 where: short stacking energy: -33.427 Base-Backbone interact. energy: 0.556 local terms energy: -53.590382 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 2.086 (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: 5 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -185.929678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.929678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.171155 (E_RNA) where: Base-Base interactions energy: -123.153 where: short stacking energy: -46.748 Base-Backbone interact. energy: -0.380 local terms energy: -63.637564 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -186.979932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.979932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.567039 (E_RNA) where: Base-Base interactions energy: -128.050 where: short stacking energy: -55.333 Base-Backbone interact. energy: 0.050 local terms energy: -60.566927 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 1.587 (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: 1 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -168.997140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.997140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.454013 (E_RNA) where: Base-Base interactions energy: -102.542 where: short stacking energy: -40.350 Base-Backbone interact. energy: -0.292 local terms energy: -67.207826 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -105.158083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.158083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.451729 (E_RNA) where: Base-Base interactions energy: -60.587 where: short stacking energy: -19.907 Base-Backbone interact. energy: 0.717 local terms energy: -50.669938 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: 1.100 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -233.254290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.254290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.513095 (E_RNA) where: Base-Base interactions energy: -153.618 where: short stacking energy: -67.976 Base-Backbone interact. energy: -0.282 local terms energy: -80.875494 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -237.343374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.343374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.442220 (E_RNA) where: Base-Base interactions energy: -159.606 where: short stacking energy: -73.048 Base-Backbone interact. energy: 0.971 local terms energy: -78.806901 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -215.746360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.746360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.806137 (E_RNA) where: Base-Base interactions energy: -142.806 where: short stacking energy: -57.990 Base-Backbone interact. energy: -0.361 local terms energy: -73.144151 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -195.976404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.976404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.678477 (E_RNA) where: Base-Base interactions energy: -131.983 where: short stacking energy: -50.242 Base-Backbone interact. energy: -0.483 local terms energy: -64.212315 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -13.084 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: 6 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -174.478430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.478430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.603209 (E_RNA) where: Base-Base interactions energy: -110.667 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.030 local terms energy: -65.906407 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -164.753326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.753326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.232010 (E_RNA) where: Base-Base interactions energy: -106.516 where: short stacking energy: -42.556 Base-Backbone interact. energy: -0.304 local terms energy: -59.117226 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -193.773612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.773612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.251370 (E_RNA) where: Base-Base interactions energy: -132.644 where: short stacking energy: -48.134 Base-Backbone interact. energy: 0.768 local terms energy: -62.376003 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -11.719 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -92.238346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.238346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.268690 (E_RNA) where: Base-Base interactions energy: -53.316 where: short stacking energy: -16.212 Base-Backbone interact. energy: -0.436 local terms energy: -46.516672 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -2.296 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 8.030 (S_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: 472 Temperature: 0.900000 Total energy: -227.230843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.230843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.257540 (E_RNA) where: Base-Base interactions energy: -151.309 where: short stacking energy: -65.117 Base-Backbone interact. energy: -0.048 local terms energy: -75.900758 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -224.571509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.571509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.828523 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -64.032 Base-Backbone interact. energy: -0.614 local terms energy: -76.748526 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -13.571 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -208.976355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.976355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.245437 (E_RNA) where: Base-Base interactions energy: -138.122 where: short stacking energy: -55.056 Base-Backbone interact. energy: 1.472 local terms energy: -73.055190 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -201.948609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.948609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.693298 (E_RNA) where: Base-Base interactions energy: -134.209 where: short stacking energy: -52.340 Base-Backbone interact. energy: -0.501 local terms energy: -69.137593 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -163.138526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.138526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.548934 (E_RNA) where: Base-Base interactions energy: -103.179 where: short stacking energy: -37.351 Base-Backbone interact. energy: -0.122 local terms energy: -63.248208 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -4.691 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: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -159.955372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.955372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.746097 (E_RNA) where: Base-Base interactions energy: -100.608 where: short stacking energy: -34.727 Base-Backbone interact. energy: -0.182 local terms energy: -66.287171 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -159.742650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.742650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.800842 (E_RNA) where: Base-Base interactions energy: -106.248 where: short stacking energy: -41.086 Base-Backbone interact. energy: -0.576 local terms energy: -54.211339 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -86.114953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.114953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.762391 (E_RNA) where: Base-Base interactions energy: -48.598 where: short stacking energy: -21.770 Base-Backbone interact. energy: -0.271 local terms energy: -49.900129 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: 0.253 Dist. restrs. and SS energy: 12.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -230.502018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.502018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.577690 (E_RNA) where: Base-Base interactions energy: -157.453 where: short stacking energy: -62.572 Base-Backbone interact. energy: -0.294 local terms energy: -72.830969 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -220.067141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.067141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.787286 (E_RNA) where: Base-Base interactions energy: -146.347 where: short stacking energy: -64.104 Base-Backbone interact. energy: -0.087 local terms energy: -74.790807 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -216.941731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.941731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.000542 (E_RNA) where: Base-Base interactions energy: -140.530 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.196 local terms energy: -76.513228 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -15.400 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -209.254722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.254722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.172392 (E_RNA) where: Base-Base interactions energy: -139.424 where: short stacking energy: -61.819 Base-Backbone interact. energy: 0.401 local terms energy: -72.148944 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -11.633 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: 1 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -191.404798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.404798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.594203 (E_RNA) where: Base-Base interactions energy: -123.705 where: short stacking energy: -48.349 Base-Backbone interact. energy: -0.384 local terms energy: -67.590274 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -165.813113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.813113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.813916 (E_RNA) where: Base-Base interactions energy: -110.293 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.067 local terms energy: -59.453902 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -12.674 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -155.621511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.621511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.259158 (E_RNA) where: Base-Base interactions energy: -98.527 where: short stacking energy: -30.877 Base-Backbone interact. energy: -0.416 local terms energy: -59.347469 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 2.638 (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: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -91.630499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.630499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.585889 (E_RNA) where: Base-Base interactions energy: -60.792 where: short stacking energy: -27.270 Base-Backbone interact. energy: -0.303 local terms energy: -35.849253 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -0.278 flat angles C4'-P-C4' energy: -6.772 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -218.286283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.286283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.542727 (E_RNA) where: Base-Base interactions energy: -148.676 where: short stacking energy: -66.078 Base-Backbone interact. energy: -0.582 local terms energy: -69.284700 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -203.425016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.425016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.461225 (E_RNA) where: Base-Base interactions energy: -135.275 where: short stacking energy: -49.400 Base-Backbone interact. energy: -0.234 local terms energy: -68.343093 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -219.235425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.235425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.835035 (E_RNA) where: Base-Base interactions energy: -147.469 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.166 local terms energy: -72.199395 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -205.862907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.862907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.896803 (E_RNA) where: Base-Base interactions energy: -141.761 where: short stacking energy: -57.685 Base-Backbone interact. energy: 1.099 local terms energy: -65.518018 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -10.119 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -180.623308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.623308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.028519 (E_RNA) where: Base-Base interactions energy: -128.048 where: short stacking energy: -48.522 Base-Backbone interact. energy: -0.548 local terms energy: -52.882623 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -9.521 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -169.080482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.080482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.453978 (E_RNA) where: Base-Base interactions energy: -115.112 where: short stacking energy: -37.662 Base-Backbone interact. energy: -0.029 local terms energy: -56.312774 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -172.209466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.209466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.406495 (E_RNA) where: Base-Base interactions energy: -119.376 where: short stacking energy: -39.062 Base-Backbone interact. energy: -0.493 local terms energy: -55.569347 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -114.394365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.394365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.281944 (E_RNA) where: Base-Base interactions energy: -72.743 where: short stacking energy: -17.846 Base-Backbone interact. energy: -0.259 local terms energy: -46.279823 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -220.336091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.336091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.508091 (E_RNA) where: Base-Base interactions energy: -149.002 where: short stacking energy: -60.790 Base-Backbone interact. energy: -0.516 local terms energy: -70.989744 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -220.734036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.734036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.883776 (E_RNA) where: Base-Base interactions energy: -139.407 where: short stacking energy: -60.053 Base-Backbone interact. energy: -0.576 local terms energy: -80.900743 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -203.616516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.616516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.930180 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -51.169 Base-Backbone interact. energy: -0.141 local terms energy: -72.009521 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -187.187128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.187128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.861673 (E_RNA) where: Base-Base interactions energy: -124.104 where: short stacking energy: -46.451 Base-Backbone interact. energy: -0.853 local terms energy: -62.904232 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -13.137 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.675 (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: 475 Temperature: 1.157143 Total energy: -193.363044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.363044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.077366 (E_RNA) where: Base-Base interactions energy: -130.160 where: short stacking energy: -59.827 Base-Backbone interact. energy: 2.433 local terms energy: -66.350696 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -193.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.975024 (E_RNA) where: Base-Base interactions energy: -131.202 where: short stacking energy: -47.058 Base-Backbone interact. energy: -0.042 local terms energy: -65.731258 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -175.804419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.804419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.466895 (E_RNA) where: Base-Base interactions energy: -116.659 where: short stacking energy: -43.298 Base-Backbone interact. energy: -0.108 local terms energy: -62.011666 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -3.601 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -116.636452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.636452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.075557 (E_RNA) where: Base-Base interactions energy: -88.294 where: short stacking energy: -25.041 Base-Backbone interact. energy: 0.409 local terms energy: -35.190845 where: bonds (distance) C4'-P energy: -9.554 bonds (distance) P-C4' energy: -9.970 flat angles C4'-P-C4' energy: -9.590 flat angles P-C4'-P energy: -3.088 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -223.285639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.285639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.492102 (E_RNA) where: Base-Base interactions energy: -146.224 where: short stacking energy: -64.606 Base-Backbone interact. energy: -1.126 local terms energy: -77.142223 where: bonds (distance) C4'-P energy: -10.929 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -210.312655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.312655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.572923 (E_RNA) where: Base-Base interactions energy: -134.381 where: short stacking energy: -54.585 Base-Backbone interact. energy: -0.654 local terms energy: -77.052559 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -195.309564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.309564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.151045 (E_RNA) where: Base-Base interactions energy: -126.625 where: short stacking energy: -59.358 Base-Backbone interact. energy: -0.308 local terms energy: -69.217806 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -206.122751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.122751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.375534 (E_RNA) where: Base-Base interactions energy: -131.864 where: short stacking energy: -46.114 Base-Backbone interact. energy: -0.309 local terms energy: -74.202517 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -12.476 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -177.950761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.950761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.100163 (E_RNA) where: Base-Base interactions energy: -112.023 where: short stacking energy: -43.868 Base-Backbone interact. energy: -0.315 local terms energy: -67.761372 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -174.814466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.814466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.311877 (E_RNA) where: Base-Base interactions energy: -114.695 where: short stacking energy: -47.654 Base-Backbone interact. energy: -0.596 local terms energy: -63.982317 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -168.060162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.060162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.031092 (E_RNA) where: Base-Base interactions energy: -122.530 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.234 local terms energy: -46.267103 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -10.061 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -2.750 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -122.109740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.109740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.188680 (E_RNA) where: Base-Base interactions energy: -76.365 where: short stacking energy: -27.844 Base-Backbone interact. energy: 0.721 local terms energy: -56.544895 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 10.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -231.215581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.215581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.416176 (E_RNA) where: Base-Base interactions energy: -146.956 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.456 local terms energy: -84.004331 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -20.062 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: 2, replica: 8 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -209.794882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.794882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.883570 (E_RNA) where: Base-Base interactions energy: -134.660 where: short stacking energy: -53.571 Base-Backbone interact. energy: -0.481 local terms energy: -74.742940 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -9.145 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: 1 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -191.688723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.688723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.430730 (E_RNA) where: Base-Base interactions energy: -122.099 where: short stacking energy: -52.621 Base-Backbone interact. energy: -0.864 local terms energy: -69.467787 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -214.504783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.504783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.754690 (E_RNA) where: Base-Base interactions energy: -138.731 where: short stacking energy: -56.203 Base-Backbone interact. energy: -0.364 local terms energy: -75.659721 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -190.842558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.842558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.057873 (E_RNA) where: Base-Base interactions energy: -128.096 where: short stacking energy: -44.715 Base-Backbone interact. energy: -0.198 local terms energy: -64.308781 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -10.653 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -175.383709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.383709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.879217 (E_RNA) where: Base-Base interactions energy: -109.017 where: short stacking energy: -39.409 Base-Backbone interact. energy: -0.686 local terms energy: -73.176266 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 7.496 (S_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: 477 Temperature: 1.285714 Total energy: -178.969444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.969444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.208620 (E_RNA) where: Base-Base interactions energy: -121.475 where: short stacking energy: -38.928 Base-Backbone interact. energy: 0.206 local terms energy: -59.939585 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -112.776941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.776941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.127674 (E_RNA) where: Base-Base interactions energy: -69.471 where: short stacking energy: -27.304 Base-Backbone interact. energy: -0.546 local terms energy: -48.110605 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -2.799 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -229.226831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.226831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.254787 (E_RNA) where: Base-Base interactions energy: -147.839 where: short stacking energy: -60.142 Base-Backbone interact. energy: -0.815 local terms energy: -80.601554 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -201.105436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.105436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.992395 (E_RNA) where: Base-Base interactions energy: -130.366 where: short stacking energy: -46.846 Base-Backbone interact. energy: -0.769 local terms energy: -70.857671 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -9.808 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -222.964337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.964337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.930376 (E_RNA) where: Base-Base interactions energy: -137.166 where: short stacking energy: -57.203 Base-Backbone interact. energy: -0.232 local terms energy: -86.532649 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -20.023 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -195.877618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.877618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.868221 (E_RNA) where: Base-Base interactions energy: -126.604 where: short stacking energy: -46.979 Base-Backbone interact. energy: -0.208 local terms energy: -71.055783 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -12.951 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -189.431415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.431415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.641400 (E_RNA) where: Base-Base interactions energy: -127.005 where: short stacking energy: -50.512 Base-Backbone interact. energy: -0.377 local terms energy: -62.259516 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -174.682347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.682347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.648796 (E_RNA) where: Base-Base interactions energy: -112.699 where: short stacking energy: -36.644 Base-Backbone interact. energy: -0.025 local terms energy: -64.925156 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -171.602522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.602522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.090868 (E_RNA) where: Base-Base interactions energy: -117.844 where: short stacking energy: -36.397 Base-Backbone interact. energy: -0.194 local terms energy: -54.053447 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -2.292 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -86.248700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.248700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.370128 (E_RNA) where: Base-Base interactions energy: -49.744 where: short stacking energy: -13.504 Base-Backbone interact. energy: -0.532 local terms energy: -47.908618 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -225.943556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.943556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.027913 (E_RNA) where: Base-Base interactions energy: -145.960 where: short stacking energy: -60.105 Base-Backbone interact. energy: 0.003 local terms energy: -80.070880 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -218.477476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.477476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.520747 (E_RNA) where: Base-Base interactions energy: -139.790 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.263 local terms energy: -78.468205 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -208.755154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.755154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.085048 (E_RNA) where: Base-Base interactions energy: -140.123 where: short stacking energy: -54.034 Base-Backbone interact. energy: -1.007 local terms energy: -67.954719 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -193.842169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.842169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.123457 (E_RNA) where: Base-Base interactions energy: -128.595 where: short stacking energy: -52.518 Base-Backbone interact. energy: -0.169 local terms energy: -65.359504 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -15.128 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: 1 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -175.287708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.287708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.123870 (E_RNA) where: Base-Base interactions energy: -110.789 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.310 local terms energy: -67.025231 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -11.072 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -178.344082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.344082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.508526 (E_RNA) where: Base-Base interactions energy: -117.952 where: short stacking energy: -46.665 Base-Backbone interact. energy: -0.168 local terms energy: -61.388281 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -8.659 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -154.474322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.474322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.908717 (E_RNA) where: Base-Base interactions energy: -106.333 where: short stacking energy: -38.113 Base-Backbone interact. energy: 0.297 local terms energy: -50.872506 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -8.398 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -88.274335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.274335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.819790 (E_RNA) where: Base-Base interactions energy: -52.660 where: short stacking energy: -22.674 Base-Backbone interact. energy: -0.277 local terms energy: -42.882629 where: bonds (distance) C4'-P energy: -8.335 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -7.431 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 7.545 (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: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -232.658615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.658615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.818965 (E_RNA) where: Base-Base interactions energy: -149.045 where: short stacking energy: -58.778 Base-Backbone interact. energy: 0.569 local terms energy: -84.343196 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -226.542173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.542173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.653337 (E_RNA) where: Base-Base interactions energy: -147.988 where: short stacking energy: -59.987 Base-Backbone interact. energy: 1.443 local terms energy: -80.108549 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -16.831 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: 5 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -208.334490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.334490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.510162 (E_RNA) where: Base-Base interactions energy: -135.745 where: short stacking energy: -56.066 Base-Backbone interact. energy: 0.231 local terms energy: -72.996692 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -15.993 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -201.276627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.276627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.844203 (E_RNA) where: Base-Base interactions energy: -131.076 where: short stacking energy: -52.317 Base-Backbone interact. energy: 0.901 local terms energy: -71.668897 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -175.559299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.559299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.038446 (E_RNA) where: Base-Base interactions energy: -124.864 where: short stacking energy: -46.476 Base-Backbone interact. energy: -0.310 local terms energy: -50.865053 where: bonds (distance) C4'-P energy: -4.921 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: -7.446 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: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -157.074458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.074458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.854380 (E_RNA) where: Base-Base interactions energy: -100.719 where: short stacking energy: -33.669 Base-Backbone interact. energy: -0.538 local terms energy: -59.597595 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -10.044 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -161.305381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.305381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.884319 (E_RNA) where: Base-Base interactions energy: -115.513 where: short stacking energy: -37.560 Base-Backbone interact. energy: -0.263 local terms energy: -50.130158 where: bonds (distance) C4'-P energy: -6.668 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -82.340950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.340950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.773222 (E_RNA) where: Base-Base interactions energy: -42.685 where: short stacking energy: -21.476 Base-Backbone interact. energy: -0.509 local terms energy: -49.869859 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -229.129143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.129143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.218903 (E_RNA) where: Base-Base interactions energy: -143.762 where: short stacking energy: -56.050 Base-Backbone interact. energy: -0.191 local terms energy: -85.266028 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -18.678 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -215.336816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.336816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.500439 (E_RNA) where: Base-Base interactions energy: -139.834 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.666 local terms energy: -75.687708 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -222.267420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.267420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.683085 (E_RNA) where: Base-Base interactions energy: -145.772 where: short stacking energy: -55.574 Base-Backbone interact. energy: -0.764 local terms energy: -76.146694 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -17.139 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: 2 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -199.548517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.548517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.104028 (E_RNA) where: Base-Base interactions energy: -130.766 where: short stacking energy: -49.405 Base-Backbone interact. energy: 0.176 local terms energy: -69.514262 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -196.045721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.045721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.833576 (E_RNA) where: Base-Base interactions energy: -127.560 where: short stacking energy: -51.038 Base-Backbone interact. energy: -0.524 local terms energy: -68.749576 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -12.845 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -173.201193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.201193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.124391 (E_RNA) where: Base-Base interactions energy: -118.524 where: short stacking energy: -47.256 Base-Backbone interact. energy: -0.079 local terms energy: -60.521455 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -12.243 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 5.923 (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: 1 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -150.819442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.819442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.756006 (E_RNA) where: Base-Base interactions energy: -96.786 where: short stacking energy: -28.555 Base-Backbone interact. energy: -1.378 local terms energy: -56.592169 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -84.879052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.879052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.961361 (E_RNA) where: Base-Base interactions energy: -49.497 where: short stacking energy: -19.493 Base-Backbone interact. energy: -0.712 local terms energy: -56.752062 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 22.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -235.041536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.041536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.195401 (E_RNA) where: Base-Base interactions energy: -158.168 where: short stacking energy: -66.133 Base-Backbone interact. energy: -0.147 local terms energy: -77.627356 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -15.027 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -214.535334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.535334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.620046 (E_RNA) where: Base-Base interactions energy: -139.064 where: short stacking energy: -53.602 Base-Backbone interact. energy: -0.953 local terms energy: -76.004553 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -216.641635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.641635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.138597 (E_RNA) where: Base-Base interactions energy: -143.979 where: short stacking energy: -57.853 Base-Backbone interact. energy: 1.081 local terms energy: -74.240527 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -211.555349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.555349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.123682 (E_RNA) where: Base-Base interactions energy: -149.426 where: short stacking energy: -62.744 Base-Backbone interact. energy: -0.413 local terms energy: -62.440588 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -185.235750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.235750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.417061 (E_RNA) where: Base-Base interactions energy: -125.267 where: short stacking energy: -40.893 Base-Backbone interact. energy: -0.799 local terms energy: -59.351224 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -12.771 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -177.205539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.205539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.637401 (E_RNA) where: Base-Base interactions energy: -115.903 where: short stacking energy: -46.213 Base-Backbone interact. energy: -0.051 local terms energy: -65.682864 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -6.881 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: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -153.798974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.798974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.999439 (E_RNA) where: Base-Base interactions energy: -98.149 where: short stacking energy: -36.188 Base-Backbone interact. energy: -1.055 local terms energy: -56.795986 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -10.430 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -102.131375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.131375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.675098 (E_RNA) where: Base-Base interactions energy: -70.812 where: short stacking energy: -25.484 Base-Backbone interact. energy: 0.082 local terms energy: -47.945291 where: bonds (distance) C4'-P energy: -6.920 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -10.798 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -5.727 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: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -232.543163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.543163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.766375 (E_RNA) where: Base-Base interactions energy: -157.221 where: short stacking energy: -69.508 Base-Backbone interact. energy: -0.213 local terms energy: -75.477715 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -215.405978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.405978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.452764 (E_RNA) where: Base-Base interactions energy: -140.999 where: short stacking energy: -57.501 Base-Backbone interact. energy: 0.347 local terms energy: -74.800467 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -208.378105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.378105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.720706 (E_RNA) where: Base-Base interactions energy: -138.184 where: short stacking energy: -53.264 Base-Backbone interact. energy: -0.373 local terms energy: -70.164373 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -17.190 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -10.396 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: 8 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -184.738153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.738153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.452014 (E_RNA) where: Base-Base interactions energy: -117.739 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.415 local terms energy: -67.297968 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -11.834 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -208.289141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.289141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.394170 (E_RNA) where: Base-Base interactions energy: -141.012 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.209 local terms energy: -67.309759 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -170.731228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.731228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.895252 (E_RNA) where: Base-Base interactions energy: -106.163 where: short stacking energy: -46.718 Base-Backbone interact. energy: -0.369 local terms energy: -70.363247 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 6.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -154.185335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.185335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.157052 (E_RNA) where: Base-Base interactions energy: -101.655 where: short stacking energy: -37.162 Base-Backbone interact. energy: -1.023 local terms energy: -55.479300 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -4.297 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: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -92.612612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.612612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.116854 (E_RNA) where: Base-Base interactions energy: -66.068 where: short stacking energy: -29.497 Base-Backbone interact. energy: 2.017 local terms energy: -55.718555 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -9.226 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 23.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -222.029349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.029349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.368470 (E_RNA) where: Base-Base interactions energy: -142.469 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.297 local terms energy: -80.218917 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -205.385038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.385038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.433915 (E_RNA) where: Base-Base interactions energy: -140.092 where: short stacking energy: -50.203 Base-Backbone interact. energy: 0.762 local terms energy: -66.368703 where: bonds (distance) C4'-P energy: -11.140 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -189.964855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.964855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.353327 (E_RNA) where: Base-Base interactions energy: -121.193 where: short stacking energy: -37.589 Base-Backbone interact. energy: -0.399 local terms energy: -69.085955 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -195.685781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.685781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.721727 (E_RNA) where: Base-Base interactions energy: -128.345 where: short stacking energy: -50.856 Base-Backbone interact. energy: -0.660 local terms energy: -66.716003 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -200.986456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.986456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.335698 (E_RNA) where: Base-Base interactions energy: -133.603 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.520 local terms energy: -67.293000 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -144.569099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.569099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.766933 (E_RNA) where: Base-Base interactions energy: -84.334 where: short stacking energy: -25.345 Base-Backbone interact. energy: -0.101 local terms energy: -64.331590 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -148.924403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.924403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.005387 (E_RNA) where: Base-Base interactions energy: -96.674 where: short stacking energy: -39.024 Base-Backbone interact. energy: -0.401 local terms energy: -52.930623 where: bonds (distance) C4'-P energy: -4.460 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -112.417264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.417264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.987145 (E_RNA) where: Base-Base interactions energy: -71.953 where: short stacking energy: -31.073 Base-Backbone interact. energy: 0.224 local terms energy: -60.293689 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 18.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -236.092637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.092637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.468141 (E_RNA) where: Base-Base interactions energy: -152.710 where: short stacking energy: -66.460 Base-Backbone interact. energy: 0.089 local terms energy: -83.846746 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -207.305313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.305313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.444825 (E_RNA) where: Base-Base interactions energy: -134.766 where: short stacking energy: -55.794 Base-Backbone interact. energy: -0.586 local terms energy: -73.791269 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -216.971229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.971229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.112826 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -55.023 Base-Backbone interact. energy: 0.161 local terms energy: -76.604331 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -214.080092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.080092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.278838 (E_RNA) where: Base-Base interactions energy: -139.532 where: short stacking energy: -52.741 Base-Backbone interact. energy: -0.365 local terms energy: -76.060589 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -13.769 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -194.255051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.255051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.301385 (E_RNA) where: Base-Base interactions energy: -132.814 where: short stacking energy: -52.665 Base-Backbone interact. energy: -0.350 local terms energy: -61.136644 where: bonds (distance) C4'-P energy: -8.115 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -12.303 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: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -137.076942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.076942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.794053 (E_RNA) where: Base-Base interactions energy: -88.575 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.817 local terms energy: -55.401988 where: bonds (distance) C4'-P energy: -10.048 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 7.717 (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: 6 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -155.240121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.240121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.700270 (E_RNA) where: Base-Base interactions energy: -103.967 where: short stacking energy: -42.449 Base-Backbone interact. energy: -0.189 local terms energy: -59.544667 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 8.460 (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: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -111.776009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.776009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.937764 (E_RNA) where: Base-Base interactions energy: -73.578 where: short stacking energy: -37.051 Base-Backbone interact. energy: -1.115 local terms energy: -45.244294 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -1.590 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -4.869 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -235.382418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.382418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.570670 (E_RNA) where: Base-Base interactions energy: -155.395 where: short stacking energy: -69.528 Base-Backbone interact. energy: -0.205 local terms energy: -80.008944 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -211.613123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.613123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.666758 (E_RNA) where: Base-Base interactions energy: -137.874 where: short stacking energy: -51.648 Base-Backbone interact. energy: -0.729 local terms energy: -73.300981 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -204.770499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.770499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.579131 (E_RNA) where: Base-Base interactions energy: -127.155 where: short stacking energy: -50.882 Base-Backbone interact. energy: -0.460 local terms energy: -78.090607 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -212.301196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.301196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.522011 (E_RNA) where: Base-Base interactions energy: -138.472 where: short stacking energy: -49.740 Base-Backbone interact. energy: 0.239 local terms energy: -74.288490 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -189.445419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.445419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.993576 (E_RNA) where: Base-Base interactions energy: -129.378 where: short stacking energy: -52.409 Base-Backbone interact. energy: -0.090 local terms energy: -63.526080 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -11.191 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 3.548 (S_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: 486 Temperature: 1.221429 Total energy: -137.167372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.167372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.497473 (E_RNA) where: Base-Base interactions energy: -87.363 where: short stacking energy: -30.002 Base-Backbone interact. energy: -0.818 local terms energy: -53.317250 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 4.330 (S_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: 486 Temperature: 1.285714 Total energy: -151.208900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.208900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.125891 (E_RNA) where: Base-Base interactions energy: -104.285 where: short stacking energy: -35.862 Base-Backbone interact. energy: -0.988 local terms energy: -49.853030 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -98.290434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.290434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.844188 (E_RNA) where: Base-Base interactions energy: -58.625 where: short stacking energy: -19.669 Base-Backbone interact. energy: -0.778 local terms energy: -46.512414 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -234.879395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.879395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.963831 (E_RNA) where: Base-Base interactions energy: -145.042 where: short stacking energy: -59.995 Base-Backbone interact. energy: -0.485 local terms energy: -89.436399 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -214.888335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.888335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.254185 (E_RNA) where: Base-Base interactions energy: -142.472 where: short stacking energy: -57.808 Base-Backbone interact. energy: -0.474 local terms energy: -72.330292 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -215.452095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.452095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.841510 (E_RNA) where: Base-Base interactions energy: -143.388 where: short stacking energy: -60.958 Base-Backbone interact. energy: -0.082 local terms energy: -73.065659 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -201.526785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.526785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.736505 (E_RNA) where: Base-Base interactions energy: -133.973 where: short stacking energy: -50.243 Base-Backbone interact. energy: -0.116 local terms energy: -67.647025 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -203.340902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.340902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.239417 (E_RNA) where: Base-Base interactions energy: -138.008 where: short stacking energy: -60.851 Base-Backbone interact. energy: 0.023 local terms energy: -66.254357 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -15.840 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: 6 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -156.561009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.561009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.791080 (E_RNA) where: Base-Base interactions energy: -105.172 where: short stacking energy: -29.738 Base-Backbone interact. energy: 0.075 local terms energy: -55.317278 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -10.653 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -151.768300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.768300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.216240 (E_RNA) where: Base-Base interactions energy: -92.968 where: short stacking energy: -33.270 Base-Backbone interact. energy: 2.848 local terms energy: -67.096441 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -9.925 Dist. restrs. and SS energy: 5.448 (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: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -149.133888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.133888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.133845 (E_RNA) where: Base-Base interactions energy: -108.329 where: short stacking energy: -34.607 Base-Backbone interact. energy: -0.353 local terms energy: -45.451917 where: bonds (distance) C4'-P energy: -7.699 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -232.620030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.620030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.726080 (E_RNA) where: Base-Base interactions energy: -142.688 where: short stacking energy: -60.104 Base-Backbone interact. energy: -0.410 local terms energy: -89.627954 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -213.576998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.576998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.717361 (E_RNA) where: Base-Base interactions energy: -140.225 where: short stacking energy: -52.413 Base-Backbone interact. energy: 0.871 local terms energy: -74.362812 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -199.512099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.512099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.993990 (E_RNA) where: Base-Base interactions energy: -134.400 where: short stacking energy: -61.004 Base-Backbone interact. energy: -0.214 local terms energy: -65.380141 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -209.108523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.108523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.434656 (E_RNA) where: Base-Base interactions energy: -135.462 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.129 local terms energy: -74.155991 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -13.052 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -207.443675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.443675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.617088 (E_RNA) where: Base-Base interactions energy: -142.004 where: short stacking energy: -61.489 Base-Backbone interact. energy: 2.704 local terms energy: -68.317094 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -16.289 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -153.225546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.225546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.191288 (E_RNA) where: Base-Base interactions energy: -93.100 where: short stacking energy: -30.455 Base-Backbone interact. energy: 2.422 local terms energy: -63.513310 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -159.200638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.200638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.507184 (E_RNA) where: Base-Base interactions energy: -113.078 where: short stacking energy: -40.941 Base-Backbone interact. energy: -0.097 local terms energy: -50.332064 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -146.321405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.321405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.395637 (E_RNA) where: Base-Base interactions energy: -84.785 where: short stacking energy: -29.511 Base-Backbone interact. energy: -0.900 local terms energy: -62.710218 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -9.947 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: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -237.647981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.647981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.803571 (E_RNA) where: Base-Base interactions energy: -153.599 where: short stacking energy: -66.539 Base-Backbone interact. energy: 0.009 local terms energy: -84.213017 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -204.907063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.907063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.169088 (E_RNA) where: Base-Base interactions energy: -132.302 where: short stacking energy: -48.035 Base-Backbone interact. energy: -0.682 local terms energy: -72.185415 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -223.577030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.577030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.644097 (E_RNA) where: Base-Base interactions energy: -155.611 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.037 local terms energy: -67.995938 where: bonds (distance) C4'-P energy: -7.449 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -208.790689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.790689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.431389 (E_RNA) where: Base-Base interactions energy: -136.347 where: short stacking energy: -54.339 Base-Backbone interact. energy: -0.403 local terms energy: -73.681275 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -13.081 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -196.958858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.958858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.024467 (E_RNA) where: Base-Base interactions energy: -128.933 where: short stacking energy: -47.874 Base-Backbone interact. energy: 0.115 local terms energy: -68.875941 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -154.965758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.965758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.646643 (E_RNA) where: Base-Base interactions energy: -104.545 where: short stacking energy: -40.693 Base-Backbone interact. energy: -0.868 local terms energy: -56.233864 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -2.536 tors. eta vs tors. theta energy: -8.251 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: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -152.323005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.323005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.194175 (E_RNA) where: Base-Base interactions energy: -105.916 where: short stacking energy: -35.420 Base-Backbone interact. energy: 0.072 local terms energy: -51.678781 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -8.760 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -138.334783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.334783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.759603 (E_RNA) where: Base-Base interactions energy: -90.494 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.215 local terms energy: -51.050560 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -207.442573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.442573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.665516 (E_RNA) where: Base-Base interactions energy: -139.180 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.504 local terms energy: -67.981615 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -11.958 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -237.135833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.135833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.165801 (E_RNA) where: Base-Base interactions energy: -159.365 where: short stacking energy: -70.367 Base-Backbone interact. energy: 1.165 local terms energy: -78.965633 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -211.624278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.624278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.176232 (E_RNA) where: Base-Base interactions energy: -144.825 where: short stacking energy: -57.410 Base-Backbone interact. energy: 0.278 local terms energy: -67.628586 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -11.049 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -13.393 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -223.865382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.865382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.939911 (E_RNA) where: Base-Base interactions energy: -141.992 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.131 local terms energy: -82.289775 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -159.561942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.561942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.830730 (E_RNA) where: Base-Base interactions energy: -110.826 where: short stacking energy: -41.012 Base-Backbone interact. energy: -0.116 local terms energy: -59.313350 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -190.120677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.120677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.203352 (E_RNA) where: Base-Base interactions energy: -126.351 where: short stacking energy: -48.129 Base-Backbone interact. energy: -0.222 local terms energy: -64.227315 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -164.641011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.641011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.595305 (E_RNA) where: Base-Base interactions energy: -111.497 where: short stacking energy: -37.716 Base-Backbone interact. energy: -0.161 local terms energy: -58.937575 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -7.069 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -141.836102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.836102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.990231 (E_RNA) where: Base-Base interactions energy: -87.022 where: short stacking energy: -30.838 Base-Backbone interact. energy: -0.836 local terms energy: -63.132266 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -4.055 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -217.851653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.851653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.450976 (E_RNA) where: Base-Base interactions energy: -137.990 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.389 local terms energy: -80.071822 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -235.226670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.226670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.435441 (E_RNA) where: Base-Base interactions energy: -150.930 where: short stacking energy: -62.814 Base-Backbone interact. energy: 0.371 local terms energy: -86.203839 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.209 (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: 5 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -207.454683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.454683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.922299 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -60.448 Base-Backbone interact. energy: -0.610 local terms energy: -66.691086 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -10.665 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: 491 Temperature: 1.092857 Total energy: -195.790988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.790988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.101243 (E_RNA) where: Base-Base interactions energy: -135.052 where: short stacking energy: -47.925 Base-Backbone interact. energy: -0.337 local terms energy: -62.507794 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -10.218 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -155.889254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.889254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.729360 (E_RNA) where: Base-Base interactions energy: -101.659 where: short stacking energy: -37.764 Base-Backbone interact. energy: -0.629 local terms energy: -61.129444 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -199.187806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.187806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.410584 (E_RNA) where: Base-Base interactions energy: -140.191 where: short stacking energy: -59.088 Base-Backbone interact. energy: -0.381 local terms energy: -61.301669 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -169.745434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.745434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.138688 (E_RNA) where: Base-Base interactions energy: -116.740 where: short stacking energy: -53.472 Base-Backbone interact. energy: -0.096 local terms energy: -56.302814 where: bonds (distance) C4'-P energy: -8.166 bonds (distance) P-C4' energy: -10.799 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -124.141981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.141981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.689583 (E_RNA) where: Base-Base interactions energy: -68.501 where: short stacking energy: -25.381 Base-Backbone interact. energy: -0.207 local terms energy: -61.981068 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -232.442300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.442300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.527209 (E_RNA) where: Base-Base interactions energy: -151.924 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.456 local terms energy: -80.675555 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -212.656711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.656711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.007006 (E_RNA) where: Base-Base interactions energy: -137.325 where: short stacking energy: -57.217 Base-Backbone interact. energy: 0.273 local terms energy: -76.080993 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.350 (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: 492 Temperature: 1.028571 Total energy: -212.429211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.429211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.484428 (E_RNA) where: Base-Base interactions energy: -146.760 where: short stacking energy: -60.937 Base-Backbone interact. energy: -0.076 local terms energy: -70.353996 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -207.101698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.101698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.255826 (E_RNA) where: Base-Base interactions energy: -138.122 where: short stacking energy: -60.475 Base-Backbone interact. energy: -0.263 local terms energy: -68.869924 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -209.716307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.716307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.928944 (E_RNA) where: Base-Base interactions energy: -145.151 where: short stacking energy: -67.639 Base-Backbone interact. energy: 0.872 local terms energy: -66.286499 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -12.404 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -150.398993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.398993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.397276 (E_RNA) where: Base-Base interactions energy: -97.944 where: short stacking energy: -36.672 Base-Backbone interact. energy: -0.866 local terms energy: -58.633849 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -147.005183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.005183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.791633 (E_RNA) where: Base-Base interactions energy: -101.153 where: short stacking energy: -37.860 Base-Backbone interact. energy: -0.212 local terms energy: -49.973169 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -9.802 flat angles C4'-P-C4' energy: -11.626 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -144.761749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.761749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.831405 (E_RNA) where: Base-Base interactions energy: -94.510 where: short stacking energy: -34.449 Base-Backbone interact. energy: 1.689 local terms energy: -56.450811 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -241.544871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.544871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.825293 (E_RNA) where: Base-Base interactions energy: -158.799 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.118 local terms energy: -82.908596 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -227.004317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.004317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.111116 (E_RNA) where: Base-Base interactions energy: -149.305 where: short stacking energy: -64.547 Base-Backbone interact. energy: -0.194 local terms energy: -79.575370 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -216.970384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.198378 (E_RNA) where: Base-Base interactions energy: -141.834 where: short stacking energy: -60.576 Base-Backbone interact. energy: -0.401 local terms energy: -75.136920 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -204.095290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.095290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.385140 (E_RNA) where: Base-Base interactions energy: -134.960 where: short stacking energy: -42.989 Base-Backbone interact. energy: 0.709 local terms energy: -70.134338 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -195.493304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.493304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.342653 (E_RNA) where: Base-Base interactions energy: -138.384 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.305 local terms energy: -57.922843 where: bonds (distance) C4'-P energy: -4.676 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -151.240708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.240708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.459859 (E_RNA) where: Base-Base interactions energy: -104.804 where: short stacking energy: -34.751 Base-Backbone interact. energy: -0.766 local terms energy: -49.206526 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -1.530 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -173.919221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.919221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.767349 (E_RNA) where: Base-Base interactions energy: -122.780 where: short stacking energy: -46.537 Base-Backbone interact. energy: 0.303 local terms energy: -52.290010 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -150.497993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.497993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.552718 (E_RNA) where: Base-Base interactions energy: -94.918 where: short stacking energy: -36.022 Base-Backbone interact. energy: 0.394 local terms energy: -58.028184 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 2.055 (S_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: 494 Temperature: 0.900000 Total energy: -234.529760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.529760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.627647 (E_RNA) where: Base-Base interactions energy: -156.027 where: short stacking energy: -68.751 Base-Backbone interact. energy: -0.035 local terms energy: -80.239698 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -233.330176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.330176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.444272 (E_RNA) where: Base-Base interactions energy: -149.415 where: short stacking energy: -66.186 Base-Backbone interact. energy: -0.001 local terms energy: -84.051705 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -209.943679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.943679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.247504 (E_RNA) where: Base-Base interactions energy: -141.060 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.419 local terms energy: -68.768447 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -12.900 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: 5 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -199.835710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.835710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.059919 (E_RNA) where: Base-Base interactions energy: -140.262 where: short stacking energy: -57.741 Base-Backbone interact. energy: -0.394 local terms energy: -60.457714 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 1.224 (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: 4 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -202.259567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.259567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.450182 (E_RNA) where: Base-Base interactions energy: -142.187 where: short stacking energy: -52.214 Base-Backbone interact. energy: -0.457 local terms energy: -60.544880 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -13.347 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -172.437449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.437449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.188862 (E_RNA) where: Base-Base interactions energy: -124.865 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.571 local terms energy: -54.680657 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -10.617 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -172.666789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.666789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.434200 (E_RNA) where: Base-Base interactions energy: -114.334 where: short stacking energy: -39.963 Base-Backbone interact. energy: -0.394 local terms energy: -63.705816 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -177.710460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.710460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.499376 (E_RNA) where: Base-Base interactions energy: -119.474 where: short stacking energy: -49.959 Base-Backbone interact. energy: -0.586 local terms energy: -60.438572 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -229.695910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.695910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.809045 (E_RNA) where: Base-Base interactions energy: -153.326 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.154 local terms energy: -76.352721 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -17.616 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -232.148537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.148537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.193496 (E_RNA) where: Base-Base interactions energy: -159.302 where: short stacking energy: -69.828 Base-Backbone interact. energy: -0.473 local terms energy: -73.409997 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -18.947 Dist. restrs. and SS energy: 0.045 (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: 495 Temperature: 1.028571 Total energy: -217.844901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.844901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.423249 (E_RNA) where: Base-Base interactions energy: -142.336 where: short stacking energy: -52.330 Base-Backbone interact. energy: -0.458 local terms energy: -75.629028 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -11.937 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: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -210.242662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.242662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.899027 (E_RNA) where: Base-Base interactions energy: -142.149 where: short stacking energy: -60.217 Base-Backbone interact. energy: -0.303 local terms energy: -68.446699 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -9.824 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -15.513 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: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -206.656489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.656489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.730712 (E_RNA) where: Base-Base interactions energy: -138.172 where: short stacking energy: -60.846 Base-Backbone interact. energy: -0.460 local terms energy: -68.198924 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.074 (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: 6 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -170.390765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.390765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.965865 (E_RNA) where: Base-Base interactions energy: -113.424 where: short stacking energy: -44.864 Base-Backbone interact. energy: -0.142 local terms energy: -58.399967 where: bonds (distance) C4'-P energy: -9.773 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 1.575 (S_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: 495 Temperature: 1.285714 Total energy: -165.507120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.507120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.395632 (E_RNA) where: Base-Base interactions energy: -116.624 where: short stacking energy: -43.062 Base-Backbone interact. energy: 0.651 local terms energy: -53.422319 where: bonds (distance) C4'-P energy: -6.954 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -158.898342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.898342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.717621 (E_RNA) where: Base-Base interactions energy: -108.694 where: short stacking energy: -39.974 Base-Backbone interact. energy: -0.527 local terms energy: -52.704309 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 2.819 (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: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -238.656053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.656053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.892917 (E_RNA) where: Base-Base interactions energy: -155.796 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.283 local terms energy: -83.631535 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -234.107826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.107826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.433817 (E_RNA) where: Base-Base interactions energy: -155.360 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.259 local terms energy: -79.111327 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -209.814769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.814769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.842056 (E_RNA) where: Base-Base interactions energy: -138.171 where: short stacking energy: -56.673 Base-Backbone interact. energy: -0.533 local terms energy: -73.657320 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -208.945675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.945675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.070003 (E_RNA) where: Base-Base interactions energy: -137.854 where: short stacking energy: -53.810 Base-Backbone interact. energy: -0.575 local terms energy: -70.640627 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -16.461 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -178.658867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.658867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.771262 (E_RNA) where: Base-Base interactions energy: -119.685 where: short stacking energy: -42.506 Base-Backbone interact. energy: 0.241 local terms energy: -61.327379 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -9.276 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -200.156300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.156300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.658467 (E_RNA) where: Base-Base interactions energy: -130.329 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.417 local terms energy: -69.912432 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -150.833664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.833664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.633950 (E_RNA) where: Base-Base interactions energy: -100.216 where: short stacking energy: -33.087 Base-Backbone interact. energy: 2.153 local terms energy: -55.570838 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 2.800 (S_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: 496 Temperature: 1.350000 Total energy: -125.183775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.183775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.857551 (E_RNA) where: Base-Base interactions energy: -82.219 where: short stacking energy: -25.763 Base-Backbone interact. energy: -0.226 local terms energy: -53.412303 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -5.003 Dist. restrs. and SS energy: 10.674 (S_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: 497 Temperature: 0.900000 Total energy: -234.089084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.089084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.533286 (E_RNA) where: Base-Base interactions energy: -159.059 where: short stacking energy: -73.931 Base-Backbone interact. energy: -0.266 local terms energy: -77.137181 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -226.818571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.818571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.107128 (E_RNA) where: Base-Base interactions energy: -144.686 where: short stacking energy: -58.089 Base-Backbone interact. energy: -0.340 local terms energy: -82.166517 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -213.409490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.409490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.477327 (E_RNA) where: Base-Base interactions energy: -145.413 where: short stacking energy: -60.249 Base-Backbone interact. energy: 2.903 local terms energy: -70.967623 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -188.036813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.036813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.087555 (E_RNA) where: Base-Base interactions energy: -131.473 where: short stacking energy: -52.829 Base-Backbone interact. energy: -0.381 local terms energy: -56.233605 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -171.480741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.480741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.919630 (E_RNA) where: Base-Base interactions energy: -118.016 where: short stacking energy: -50.861 Base-Backbone interact. energy: 1.705 local terms energy: -56.794277 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -10.229 flat angles P-C4'-P energy: -4.867 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -200.761832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.761832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.951499 (E_RNA) where: Base-Base interactions energy: -132.132 where: short stacking energy: -57.530 Base-Backbone interact. energy: -0.270 local terms energy: -68.549615 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -172.035481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.035481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.715661 (E_RNA) where: Base-Base interactions energy: -118.380 where: short stacking energy: -38.627 Base-Backbone interact. energy: -1.122 local terms energy: -54.212988 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 1.680 (S_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: 497 Temperature: 1.350000 Total energy: -147.626596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.626596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.785779 (E_RNA) where: Base-Base interactions energy: -91.785 where: short stacking energy: -34.341 Base-Backbone interact. energy: -0.897 local terms energy: -62.102998 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -233.446814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.446814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.648126 (E_RNA) where: Base-Base interactions energy: -151.184 where: short stacking energy: -68.426 Base-Backbone interact. energy: -0.106 local terms energy: -83.147453 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -223.715230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.715230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.656408 (E_RNA) where: Base-Base interactions energy: -145.813 where: short stacking energy: -68.942 Base-Backbone interact. energy: -0.312 local terms energy: -78.651170 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.941 (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: 8 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -196.752398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.752398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.416792 (E_RNA) where: Base-Base interactions energy: -129.724 where: short stacking energy: -52.904 Base-Backbone interact. energy: -0.694 local terms energy: -67.998574 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -216.869448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.869448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.477338 (E_RNA) where: Base-Base interactions energy: -145.940 where: short stacking energy: -65.228 Base-Backbone interact. energy: 1.107 local terms energy: -73.643931 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 1.608 (S_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: 498 Temperature: 1.157143 Total energy: -198.986142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.986142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.624667 (E_RNA) where: Base-Base interactions energy: -125.515 where: short stacking energy: -54.590 Base-Backbone interact. energy: -0.748 local terms energy: -74.361940 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -165.809575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.809575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.374121 (E_RNA) where: Base-Base interactions energy: -110.551 where: short stacking energy: -41.895 Base-Backbone interact. energy: -0.095 local terms energy: -64.020209 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -173.944671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.944671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.342689 (E_RNA) where: Base-Base interactions energy: -112.942 where: short stacking energy: -39.434 Base-Backbone interact. energy: -0.046 local terms energy: -62.354806 where: bonds (distance) C4'-P energy: -9.628 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -140.632723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.632723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.422060 (E_RNA) where: Base-Base interactions energy: -98.573 where: short stacking energy: -36.082 Base-Backbone interact. energy: -0.324 local terms energy: -49.535513 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -244.079881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.079881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.588815 (E_RNA) where: Base-Base interactions energy: -156.905 where: short stacking energy: -73.960 Base-Backbone interact. energy: -0.183 local terms energy: -90.141645 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -21.282 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -227.221601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.221601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.362043 (E_RNA) where: Base-Base interactions energy: -150.632 where: short stacking energy: -62.615 Base-Backbone interact. energy: -0.379 local terms energy: -76.350855 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -210.035036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.035036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.372086 (E_RNA) where: Base-Base interactions energy: -129.316 where: short stacking energy: -55.547 Base-Backbone interact. energy: 0.075 local terms energy: -81.130709 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -211.294488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.294488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.564438 (E_RNA) where: Base-Base interactions energy: -141.229 where: short stacking energy: -61.300 Base-Backbone interact. energy: -0.263 local terms energy: -73.073249 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -206.898960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.898960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.130286 (E_RNA) where: Base-Base interactions energy: -145.272 where: short stacking energy: -52.837 Base-Backbone interact. energy: -0.110 local terms energy: -61.748507 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -6.136 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -170.025529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.025529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.584800 (E_RNA) where: Base-Base interactions energy: -107.250 where: short stacking energy: -39.307 Base-Backbone interact. energy: -0.555 local terms energy: -63.780225 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -12.635 Dist. restrs. and SS energy: 1.559 (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: 6 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -155.359083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.359083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.957395 (E_RNA) where: Base-Base interactions energy: -106.293 where: short stacking energy: -43.360 Base-Backbone interact. energy: 2.662 local terms energy: -57.776739 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -1.595 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -154.640366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.640366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.931700 (E_RNA) where: Base-Base interactions energy: -105.524 where: short stacking energy: -42.426 Base-Backbone interact. energy: -0.329 local terms energy: -59.574577 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -230.011801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.011801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.145207 (E_RNA) where: Base-Base interactions energy: -148.894 where: short stacking energy: -61.885 Base-Backbone interact. energy: -0.173 local terms energy: -82.504350 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -229.064843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.064843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.301534 (E_RNA) where: Base-Base interactions energy: -151.032 where: short stacking energy: -63.043 Base-Backbone interact. energy: -0.234 local terms energy: -79.305865 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.237 (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: 8 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -212.539093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.539093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.778628 (E_RNA) where: Base-Base interactions energy: -138.638 where: short stacking energy: -58.019 Base-Backbone interact. energy: -0.395 local terms energy: -73.745541 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -209.684520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.684520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.411397 (E_RNA) where: Base-Base interactions energy: -136.512 where: short stacking energy: -60.025 Base-Backbone interact. energy: -0.571 local terms energy: -73.328264 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -17.552 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -181.754086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.754086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.305567 (E_RNA) where: Base-Base interactions energy: -117.927 where: short stacking energy: -52.163 Base-Backbone interact. energy: -0.511 local terms energy: -65.867588 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -11.419 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -193.000806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.000806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.161423 (E_RNA) where: Base-Base interactions energy: -120.815 where: short stacking energy: -45.604 Base-Backbone interact. energy: -0.540 local terms energy: -72.170651 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -160.082450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.082450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.093374 (E_RNA) where: Base-Base interactions energy: -108.298 where: short stacking energy: -32.939 Base-Backbone interact. energy: -0.478 local terms energy: -55.569360 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -177.928182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.928182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.695889 (E_RNA) where: Base-Base interactions energy: -121.014 where: short stacking energy: -46.154 Base-Backbone interact. energy: -0.138 local terms energy: -61.231291 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -236.265875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.265875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.361409 (E_RNA) where: Base-Base interactions energy: -153.380 where: short stacking energy: -66.154 Base-Backbone interact. energy: 0.011 local terms energy: -84.223623 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -19.897 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -233.942248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.942248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.390502 (E_RNA) where: Base-Base interactions energy: -153.159 where: short stacking energy: -64.086 Base-Backbone interact. energy: -0.417 local terms energy: -81.304889 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -16.689 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -205.787298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.787298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.200803 (E_RNA) where: Base-Base interactions energy: -133.810 where: short stacking energy: -60.183 Base-Backbone interact. energy: -0.373 local terms energy: -72.017011 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -18.182 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: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -205.688138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.688138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.842744 (E_RNA) where: Base-Base interactions energy: -134.120 where: short stacking energy: -53.054 Base-Backbone interact. energy: -0.438 local terms energy: -74.284243 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -189.296482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.296482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.626223 (E_RNA) where: Base-Base interactions energy: -126.282 where: short stacking energy: -47.163 Base-Backbone interact. energy: 1.584 local terms energy: -64.928341 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -10.256 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -162.477632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.477632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.261725 (E_RNA) where: Base-Base interactions energy: -109.003 where: short stacking energy: -44.029 Base-Backbone interact. energy: -0.559 local terms energy: -60.548458 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -2.830 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -186.385878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.385878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.623735 (E_RNA) where: Base-Base interactions energy: -129.506 where: short stacking energy: -47.916 Base-Backbone interact. energy: -0.417 local terms energy: -56.931735 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.238 (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: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -175.682169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.682169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.017929 (E_RNA) where: Base-Base interactions energy: -129.023 where: short stacking energy: -44.086 Base-Backbone interact. energy: 0.501 local terms energy: -52.194746 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -4.827 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1628469 moves confirmed later: 1797051 all moves confirmed: 3425520 percent of confirmed moves: 4.281900 current total energy: -211.950259 recalc. total energy: -211.950259 replica 2 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1699380 moves confirmed later: 1901032 all moves confirmed: 3600412 percent of confirmed moves: 4.500515 current total energy: -192.641367 recalc. total energy: -192.641367 replica 8 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1784870 moves confirmed later: 1978039 all moves confirmed: 3762909 percent of confirmed moves: 4.703636 current total energy: -198.872504 recalc. total energy: -198.872504 replica 5 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1646668 moves confirmed later: 1827992 all moves confirmed: 3474660 percent of confirmed moves: 4.343325 current total energy: -184.022428 recalc. total energy: -184.022428 replica 1 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1601147 moves confirmed later: 1786809 all moves confirmed: 3387956 percent of confirmed moves: 4.234945 current total energy: -147.632379 recalc. total energy: -147.632379 replica 6 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1799635 moves confirmed later: 2011660 all moves confirmed: 3811295 percent of confirmed moves: 4.764119 current total energy: -119.285869 recalc. total energy: -119.285869 replica 4 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1475101 moves confirmed later: 1610106 all moves confirmed: 3085207 percent of confirmed moves: 3.856509 current total energy: -124.355139 recalc. total energy: -124.355139 replica 3 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1759322 moves confirmed later: 1942517 all moves confirmed: 3701839 percent of confirmed moves: 4.627299 current total energy: -98.373306 recalc. total energy: -98.373306 out arg RESULTS//1/Two-chained_RNA-06675456_01 Time of doing 800000 iterations: 303.087 seconds