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-10146d25/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-10146d25/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-10146d25/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-10146d25/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-10146d25/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-10146d25/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-10146d25/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-10146d25/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-10146d25/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-10146d25/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-10146d25/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-10146d25/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-10146d25/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-10146d25/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-10146d25/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-10146d25/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 12 nucleotides chain B contains 12 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -88.643385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.474920 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -27.022 Base-Backbone interact. energy: -0.222 local terms energy: -53.333143 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 20.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -87.464413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.629622 (E_RNA) where: Base-Base interactions energy: -55.998 where: short stacking energy: -39.023 Base-Backbone interact. energy: -0.695 local terms energy: -74.971730 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 44.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -79.649713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.477284 (E_RNA) where: Base-Base interactions energy: -56.406 where: short stacking energy: -29.251 Base-Backbone interact. energy: 0.196 local terms energy: -53.517652 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 29.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -99.811469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.811469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.139327 (E_RNA) where: Base-Base interactions energy: -60.869 where: short stacking energy: -25.823 Base-Backbone interact. energy: -1.005 local terms energy: -63.596912 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 25.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -92.593341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.191898 (E_RNA) where: Base-Base interactions energy: -52.656 where: short stacking energy: -29.833 Base-Backbone interact. energy: -0.266 local terms energy: -58.518393 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 16.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -111.062643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.037249 (E_RNA) where: Base-Base interactions energy: -57.160 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.167 local terms energy: -61.987710 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -51.502946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.848661 (E_RNA) where: Base-Base interactions energy: -34.682 where: short stacking energy: -33.506 Base-Backbone interact. energy: -0.032 local terms energy: -58.221630 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 41.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -51.982757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.492599 (E_RNA) where: Base-Base interactions energy: -41.464 where: short stacking energy: -23.048 Base-Backbone interact. energy: 1.120 local terms energy: -45.848986 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 32.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -125.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.715700 (E_RNA) where: Base-Base interactions energy: -81.264 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.056 local terms energy: -59.382889 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -82.278742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.278742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.385429 (E_RNA) where: Base-Base interactions energy: -51.597 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.355 local terms energy: -52.433543 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 22.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -104.465247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.762899 (E_RNA) where: Base-Base interactions energy: -61.494 where: short stacking energy: -39.095 Base-Backbone interact. energy: -0.515 local terms energy: -64.753519 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 22.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -125.663753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.879855 (E_RNA) where: Base-Base interactions energy: -77.839 where: short stacking energy: -35.780 Base-Backbone interact. energy: -0.234 local terms energy: -60.029593 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 12.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -123.058136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.863089 (E_RNA) where: Base-Base interactions energy: -84.612 where: short stacking energy: -28.213 Base-Backbone interact. energy: -0.758 local terms energy: -53.329777 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: 0.033 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 13.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -108.592438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.592438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.931422 (E_RNA) where: Base-Base interactions energy: -65.545 where: short stacking energy: -25.417 Base-Backbone interact. energy: -0.030 local terms energy: -50.356792 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -104.515837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.515837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.175807 (E_RNA) where: Base-Base interactions energy: -56.726 where: short stacking energy: -21.200 Base-Backbone interact. energy: -0.943 local terms energy: -53.506394 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -62.146680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.445559 (E_RNA) where: Base-Base interactions energy: -41.292 where: short stacking energy: -20.953 Base-Backbone interact. energy: 1.463 local terms energy: -45.432598 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 19.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -164.103321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.768404 (E_RNA) where: Base-Base interactions energy: -111.604 where: short stacking energy: -48.992 Base-Backbone interact. energy: -0.192 local terms energy: -69.686722 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -133.779265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.779265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.704028 (E_RNA) where: Base-Base interactions energy: -82.744 where: short stacking energy: -39.448 Base-Backbone interact. energy: 0.128 local terms energy: -65.423589 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 13.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -132.391675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.391675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.259337 (E_RNA) where: Base-Base interactions energy: -81.371 where: short stacking energy: -29.309 Base-Backbone interact. energy: -0.229 local terms energy: -63.272554 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 9.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -93.141759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.628920 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.269 local terms energy: -67.617643 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 13.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -125.278114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.278114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.138112 (E_RNA) where: Base-Base interactions energy: -82.475 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.684 local terms energy: -54.610171 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -80.392468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.392468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.632969 (E_RNA) where: Base-Base interactions energy: -56.013 where: short stacking energy: -23.319 Base-Backbone interact. energy: -0.835 local terms energy: -37.385895 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -2.187 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 13.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -82.864804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.864804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.922429 (E_RNA) where: Base-Base interactions energy: -43.856 where: short stacking energy: -20.902 Base-Backbone interact. energy: -0.430 local terms energy: -51.513578 where: bonds (distance) C4'-P energy: -11.799 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -118.167781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.167781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.241545 (E_RNA) where: Base-Base interactions energy: -78.513 where: short stacking energy: -28.521 Base-Backbone interact. energy: -0.160 local terms energy: -48.412624 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -3.618 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -175.725814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.725814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959719 (E_RNA) where: Base-Base interactions energy: -110.929 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.189 local terms energy: -71.778878 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -153.996718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.996718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.230674 (E_RNA) where: Base-Base interactions energy: -97.577 where: short stacking energy: -30.466 Base-Backbone interact. energy: -0.263 local terms energy: -62.361845 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -144.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.654083 (E_RNA) where: Base-Base interactions energy: -103.139 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.362 local terms energy: -52.252813 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -144.168064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.168064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.684439 (E_RNA) where: Base-Base interactions energy: -90.369 where: short stacking energy: -43.106 Base-Backbone interact. energy: -0.093 local terms energy: -61.357822 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -80.804675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.090077 (E_RNA) where: Base-Base interactions energy: -49.532 where: short stacking energy: -20.598 Base-Backbone interact. energy: -0.261 local terms energy: -45.818905 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: 2.723 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -103.138300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.138300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.561832 (E_RNA) where: Base-Base interactions energy: -60.398 where: short stacking energy: -25.237 Base-Backbone interact. energy: -0.165 local terms energy: -54.587140 where: bonds (distance) C4'-P energy: -10.189 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 10.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -98.522029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.508215 (E_RNA) where: Base-Base interactions energy: -69.709 where: short stacking energy: -26.621 Base-Backbone interact. energy: 0.619 local terms energy: -41.220803 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -0.920 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -126.601095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.601095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.608416 (E_RNA) where: Base-Base interactions energy: -81.032 where: short stacking energy: -39.862 Base-Backbone interact. energy: -0.326 local terms energy: -52.387354 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -175.931940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.931940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.448592 (E_RNA) where: Base-Base interactions energy: -117.993 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.074 local terms energy: -63.052665 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -170.143666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.143666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.976694 (E_RNA) where: Base-Base interactions energy: -107.512 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.362 local terms energy: -66.007896 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -156.453235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.453235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.529896 (E_RNA) where: Base-Base interactions energy: -103.990 where: short stacking energy: -44.754 Base-Backbone interact. energy: -0.565 local terms energy: -58.319474 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -6.516 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -144.690639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.690639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.367681 (E_RNA) where: Base-Base interactions energy: -106.075 where: short stacking energy: -35.536 Base-Backbone interact. energy: -0.668 local terms energy: -46.006571 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -182.973603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.973603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.820487 (E_RNA) where: Base-Base interactions energy: -117.879 where: short stacking energy: -51.062 Base-Backbone interact. energy: -0.268 local terms energy: -71.459495 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -97.383080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.383080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.008095 (E_RNA) where: Base-Base interactions energy: -50.759 where: short stacking energy: -23.979 Base-Backbone interact. energy: -0.309 local terms energy: -59.395924 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -103.196543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.196543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.678413 (E_RNA) where: Base-Base interactions energy: -63.506 where: short stacking energy: -25.962 Base-Backbone interact. energy: -0.324 local terms energy: -44.849018 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: 3.352 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -104.654196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.654196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.000425 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -21.415 Base-Backbone interact. energy: -0.632 local terms energy: -37.378022 where: bonds (distance) C4'-P energy: -7.164 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -194.187133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.551320 (E_RNA) where: Base-Base interactions energy: -122.624 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.128 local terms energy: -75.096050 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -179.343427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.343427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.098298 (E_RNA) where: Base-Base interactions energy: -124.176 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.296 local terms energy: -62.100672 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -168.089656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.089656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.419158 (E_RNA) where: Base-Base interactions energy: -110.457 where: short stacking energy: -39.756 Base-Backbone interact. energy: -0.162 local terms energy: -63.876077 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -218.831890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.831890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.540400 (E_RNA) where: Base-Base interactions energy: -143.899 where: short stacking energy: -59.398 Base-Backbone interact. energy: -0.594 local terms energy: -76.060170 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -129.558055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.558055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.491306 (E_RNA) where: Base-Base interactions energy: -89.280 where: short stacking energy: -25.028 Base-Backbone interact. energy: 0.642 local terms energy: -49.870308 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -118.455248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.455248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.883985 (E_RNA) where: Base-Base interactions energy: -70.404 where: short stacking energy: -24.914 Base-Backbone interact. energy: 0.157 local terms energy: -53.637076 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -98.879879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.056884 (E_RNA) where: Base-Base interactions energy: -61.118 where: short stacking energy: -20.847 Base-Backbone interact. energy: -0.258 local terms energy: -46.297372 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -1.958 tors. eta vs tors. theta energy: -1.550 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -116.023380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.023380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.138451 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -36.491 Base-Backbone interact. energy: 1.821 local terms energy: -60.260641 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -203.201434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.201434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.629719 (E_RNA) where: Base-Base interactions energy: -138.860 where: short stacking energy: -60.783 Base-Backbone interact. energy: 1.340 local terms energy: -68.892416 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -177.290452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.424230 (E_RNA) where: Base-Base interactions energy: -119.337 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.337 local terms energy: -61.962488 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -218.825178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.825178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.904279 (E_RNA) where: Base-Base interactions energy: -141.696 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.260 local terms energy: -76.986364 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -157.362516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.362516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.682932 (E_RNA) where: Base-Base interactions energy: -97.422 where: short stacking energy: -33.324 Base-Backbone interact. energy: -0.189 local terms energy: -66.927148 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -125.762961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.762961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.333014 (E_RNA) where: Base-Base interactions energy: -88.840 where: short stacking energy: -27.124 Base-Backbone interact. energy: -0.316 local terms energy: -39.177505 where: bonds (distance) C4'-P energy: -9.214 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -129.092870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.092870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.052059 (E_RNA) where: Base-Base interactions energy: -85.305 where: short stacking energy: -23.191 Base-Backbone interact. energy: 1.328 local terms energy: -51.171344 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -131.544037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.544037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.747742 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -31.034 Base-Backbone interact. energy: -0.623 local terms energy: -56.092247 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 3.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -93.707708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.384080 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -12.030 Base-Backbone interact. energy: 1.264 local terms energy: -43.269705 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -198.827127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463858 (E_RNA) where: Base-Base interactions energy: -126.014 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.147 local terms energy: -73.834547 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -223.169045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.169045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.515298 (E_RNA) where: Base-Base interactions energy: -151.693 where: short stacking energy: -63.910 Base-Backbone interact. energy: 0.105 local terms energy: -75.132406 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -18.599 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -176.977377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.977377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.437782 (E_RNA) where: Base-Base interactions energy: -111.306 where: short stacking energy: -38.928 Base-Backbone interact. energy: 0.256 local terms energy: -71.395340 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -147.003036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.003036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.551501 (E_RNA) where: Base-Base interactions energy: -92.033 where: short stacking energy: -31.789 Base-Backbone interact. energy: -0.251 local terms energy: -56.267250 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -143.405504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.405504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.672782 (E_RNA) where: Base-Base interactions energy: -91.729 where: short stacking energy: -32.512 Base-Backbone interact. energy: -0.199 local terms energy: -56.938660 where: bonds (distance) C4'-P energy: -8.564 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 5.267 (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: 6 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -141.790373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.667223 (E_RNA) where: Base-Base interactions energy: -96.568 where: short stacking energy: -41.661 Base-Backbone interact. energy: -1.042 local terms energy: -53.715555 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -128.385395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.385395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.011601 (E_RNA) where: Base-Base interactions energy: -80.731 where: short stacking energy: -27.148 Base-Backbone interact. energy: -0.507 local terms energy: -51.883528 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -108.899757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.899757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743626 (E_RNA) where: Base-Base interactions energy: -70.907 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.303 local terms energy: -49.534288 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -231.806661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.806661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.923997 (E_RNA) where: Base-Base interactions energy: -147.047 where: short stacking energy: -56.293 Base-Backbone interact. energy: -0.135 local terms energy: -85.060698 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -195.813655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.813655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.656496 (E_RNA) where: Base-Base interactions energy: -131.503 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.132 local terms energy: -66.021638 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -166.096442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.096442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.848318 (E_RNA) where: Base-Base interactions energy: -102.180 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.777 local terms energy: -69.915102 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -153.185889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.185889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.434904 (E_RNA) where: Base-Base interactions energy: -90.831 where: short stacking energy: -33.939 Base-Backbone interact. energy: -0.270 local terms energy: -65.333771 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -17.304 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -154.129060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.129060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.312804 (E_RNA) where: Base-Base interactions energy: -91.575 where: short stacking energy: -39.715 Base-Backbone interact. energy: 0.745 local terms energy: -70.482885 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -128.350102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.350102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.681762 (E_RNA) where: Base-Base interactions energy: -75.198 where: short stacking energy: -25.055 Base-Backbone interact. energy: -0.442 local terms energy: -58.041287 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -106.729280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.729280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.673445 (E_RNA) where: Base-Base interactions energy: -72.050 where: short stacking energy: -26.034 Base-Backbone interact. energy: -1.204 local terms energy: -42.419325 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: 1.791 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -132.721745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.721745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.493468 (E_RNA) where: Base-Base interactions energy: -86.481 where: short stacking energy: -25.571 Base-Backbone interact. energy: -0.382 local terms energy: -51.630706 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -4.749 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -227.132111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.132111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.955698 (E_RNA) where: Base-Base interactions energy: -147.714 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.167 local terms energy: -80.075040 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -193.734665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.734665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.117751 (E_RNA) where: Base-Base interactions energy: -133.467 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.251 local terms energy: -61.399812 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -171.245974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.245974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.137007 (E_RNA) where: Base-Base interactions energy: -113.029 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.233 local terms energy: -62.874419 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -158.883407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.883407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.905330 (E_RNA) where: Base-Base interactions energy: -105.315 where: short stacking energy: -46.519 Base-Backbone interact. energy: -0.342 local terms energy: -61.248475 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -136.817465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.817465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.533020 (E_RNA) where: Base-Base interactions energy: -90.158 where: short stacking energy: -14.802 Base-Backbone interact. energy: 1.890 local terms energy: -50.269093 where: bonds (distance) C4'-P energy: -10.042 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -6.067 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -135.821249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.821249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.631005 (E_RNA) where: Base-Base interactions energy: -84.141 where: short stacking energy: -30.207 Base-Backbone interact. energy: -0.512 local terms energy: -56.978258 where: bonds (distance) C4'-P energy: -9.286 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -3.144 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -124.695225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.695225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.185762 (E_RNA) where: Base-Base interactions energy: -82.415 where: short stacking energy: -20.739 Base-Backbone interact. energy: 1.167 local terms energy: -52.937602 where: bonds (distance) C4'-P energy: -8.933 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -94.806417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.806417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.515154 (E_RNA) where: Base-Base interactions energy: -69.449 where: short stacking energy: -21.180 Base-Backbone interact. energy: -0.455 local terms energy: -38.448573 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -1.491 tors. eta vs tors. theta energy: -2.465 Dist. restrs. and SS energy: 11.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -225.599687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.599687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.696559 (E_RNA) where: Base-Base interactions energy: -145.468 where: short stacking energy: -55.784 Base-Backbone interact. energy: -0.241 local terms energy: -80.803060 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -202.922495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.922495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.056506 (E_RNA) where: Base-Base interactions energy: -134.590 where: short stacking energy: -55.630 Base-Backbone interact. energy: -0.502 local terms energy: -69.964338 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -181.283797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.283797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.402421 (E_RNA) where: Base-Base interactions energy: -119.578 where: short stacking energy: -44.391 Base-Backbone interact. energy: 0.019 local terms energy: -66.900104 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -169.456333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.456333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.803371 (E_RNA) where: Base-Base interactions energy: -108.122 where: short stacking energy: -45.654 Base-Backbone interact. energy: -0.398 local terms energy: -65.457936 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -155.330560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.330560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.859830 (E_RNA) where: Base-Base interactions energy: -89.736 where: short stacking energy: -44.257 Base-Backbone interact. energy: -0.286 local terms energy: -73.837879 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -108.393145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.393145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.494175 (E_RNA) where: Base-Base interactions energy: -66.807 where: short stacking energy: -25.727 Base-Backbone interact. energy: -0.427 local terms energy: -48.259625 where: bonds (distance) C4'-P energy: -10.415 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -103.459083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.459083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.604310 (E_RNA) where: Base-Base interactions energy: -59.750 where: short stacking energy: -32.900 Base-Backbone interact. energy: -0.309 local terms energy: -56.683980 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -10.244 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 13.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -107.357742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.357742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.536525 (E_RNA) where: Base-Base interactions energy: -67.314 where: short stacking energy: -34.777 Base-Backbone interact. energy: -0.581 local terms energy: -52.259178 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -0.473 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 12.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -224.464532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.464532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.572809 (E_RNA) where: Base-Base interactions energy: -149.713 where: short stacking energy: -57.722 Base-Backbone interact. energy: -0.338 local terms energy: -74.912647 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -205.024520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.024520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.042664 (E_RNA) where: Base-Base interactions energy: -138.417 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.494 local terms energy: -69.134455 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -160.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.105225 (E_RNA) where: Base-Base interactions energy: -98.391 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.298 local terms energy: -64.915094 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -160.881160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.881160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.010911 (E_RNA) where: Base-Base interactions energy: -105.627 where: short stacking energy: -45.767 Base-Backbone interact. energy: -0.221 local terms energy: -63.162811 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -167.421187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.421187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.170620 (E_RNA) where: Base-Base interactions energy: -108.958 where: short stacking energy: -43.019 Base-Backbone interact. energy: -0.311 local terms energy: -61.901526 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -145.406579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.406579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.315813 (E_RNA) where: Base-Base interactions energy: -91.860 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.133 local terms energy: -60.322912 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -9.732 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -108.238045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.238045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.291845 (E_RNA) where: Base-Base interactions energy: -72.213 where: short stacking energy: -21.726 Base-Backbone interact. energy: 0.254 local terms energy: -44.333074 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -94.083848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.083848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.503543 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -18.896 Base-Backbone interact. energy: -0.293 local terms energy: -53.448431 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -232.295771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.295771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.708062 (E_RNA) where: Base-Base interactions energy: -151.486 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.263 local terms energy: -81.626098 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -203.512692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.512692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.430817 (E_RNA) where: Base-Base interactions energy: -130.533 where: short stacking energy: -50.297 Base-Backbone interact. energy: -0.657 local terms energy: -75.085548 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -165.417734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.417734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.116552 (E_RNA) where: Base-Base interactions energy: -103.520 where: short stacking energy: -32.404 Base-Backbone interact. energy: -0.331 local terms energy: -64.624704 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -173.486745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.486745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.354051 (E_RNA) where: Base-Base interactions energy: -107.444 where: short stacking energy: -45.211 Base-Backbone interact. energy: 1.127 local terms energy: -73.067135 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -143.988978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.988978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.068948 (E_RNA) where: Base-Base interactions energy: -92.296 where: short stacking energy: -36.448 Base-Backbone interact. energy: -0.088 local terms energy: -56.685166 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -155.767453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.767453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.358936 (E_RNA) where: Base-Base interactions energy: -99.656 where: short stacking energy: -33.045 Base-Backbone interact. energy: -0.193 local terms energy: -61.510209 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -114.778912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.778912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.583227 (E_RNA) where: Base-Base interactions energy: -68.690 where: short stacking energy: -30.280 Base-Backbone interact. energy: -0.297 local terms energy: -56.595860 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -3.484 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -81.347795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.347795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.743387 (E_RNA) where: Base-Base interactions energy: -43.557 where: short stacking energy: -14.029 Base-Backbone interact. energy: -0.412 local terms energy: -52.774468 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 15.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -238.235018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.235018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.252280 (E_RNA) where: Base-Base interactions energy: -157.636 where: short stacking energy: -70.285 Base-Backbone interact. energy: -0.100 local terms energy: -81.968895 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -18.828 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -186.104214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.104214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.571663 (E_RNA) where: Base-Base interactions energy: -125.591 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.366 local terms energy: -60.615014 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -171.726275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.726275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.248225 (E_RNA) where: Base-Base interactions energy: -105.813 where: short stacking energy: -39.686 Base-Backbone interact. energy: -0.070 local terms energy: -70.118392 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -142.914873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.914873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.481011 (E_RNA) where: Base-Base interactions energy: -95.216 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.358 local terms energy: -52.907027 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -2.152 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -171.771254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.771254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.810118 (E_RNA) where: Base-Base interactions energy: -118.436 where: short stacking energy: -47.644 Base-Backbone interact. energy: -0.159 local terms energy: -54.215232 where: bonds (distance) C4'-P energy: -7.384 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -161.410106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.410106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.532934 (E_RNA) where: Base-Base interactions energy: -108.473 where: short stacking energy: -39.784 Base-Backbone interact. energy: -0.208 local terms energy: -53.851947 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -114.587459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.587459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.715002 (E_RNA) where: Base-Base interactions energy: -78.157 where: short stacking energy: -26.684 Base-Backbone interact. energy: 2.256 local terms energy: -40.814484 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -0.561 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -91.125204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.125204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.818799 (E_RNA) where: Base-Base interactions energy: -57.564 where: short stacking energy: -26.113 Base-Backbone interact. energy: -0.328 local terms energy: -45.927233 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -12.313 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 12.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -221.257232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.257232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.934179 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.012 local terms energy: -77.293503 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -14.078 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -209.975611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.975611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.080355 (E_RNA) where: Base-Base interactions energy: -130.413 where: short stacking energy: -60.656 Base-Backbone interact. energy: -0.762 local terms energy: -78.904772 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -179.545007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.545007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.008482 (E_RNA) where: Base-Base interactions energy: -116.910 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.315 local terms energy: -66.908225 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -157.168358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.168358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.190181 (E_RNA) where: Base-Base interactions energy: -97.300 where: short stacking energy: -33.520 Base-Backbone interact. energy: -0.105 local terms energy: -62.958746 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -175.271092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.271092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.830035 (E_RNA) where: Base-Base interactions energy: -120.646 where: short stacking energy: -34.303 Base-Backbone interact. energy: -0.214 local terms energy: -59.015963 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -146.921367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.921367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.688945 (E_RNA) where: Base-Base interactions energy: -96.290 where: short stacking energy: -35.281 Base-Backbone interact. energy: -0.864 local terms energy: -54.535247 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -106.799668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.799668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.060209 (E_RNA) where: Base-Base interactions energy: -63.786 where: short stacking energy: -20.480 Base-Backbone interact. energy: 0.429 local terms energy: -56.903607 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 13.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -103.448520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.448520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.910540 (E_RNA) where: Base-Base interactions energy: -67.623 where: short stacking energy: -21.937 Base-Backbone interact. energy: -0.246 local terms energy: -40.041114 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: 5.962 Dist. restrs. and SS energy: 4.462 (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: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -215.922120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.922120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.134013 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -54.060 Base-Backbone interact. energy: -0.062 local terms energy: -80.084813 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -206.404961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.404961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.068555 (E_RNA) where: Base-Base interactions energy: -125.787 where: short stacking energy: -55.222 Base-Backbone interact. energy: -0.306 local terms energy: -82.898150 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -187.790379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.790379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.891904 (E_RNA) where: Base-Base interactions energy: -115.578 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.482 local terms energy: -75.834434 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -182.139059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.139059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.296898 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -36.878 Base-Backbone interact. energy: -0.350 local terms energy: -68.052996 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -156.177438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.177438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.413136 (E_RNA) where: Base-Base interactions energy: -107.806 where: short stacking energy: -49.351 Base-Backbone interact. energy: -0.062 local terms energy: -54.544670 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -2.694 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -148.012310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.012310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.465807 (E_RNA) where: Base-Base interactions energy: -95.525 where: short stacking energy: -37.960 Base-Backbone interact. energy: 1.577 local terms energy: -57.606778 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -9.003 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -109.485183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.549220 (E_RNA) where: Base-Base interactions energy: -66.430 where: short stacking energy: -27.091 Base-Backbone interact. energy: -0.546 local terms energy: -52.590893 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -96.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.205479 (E_RNA) where: Base-Base interactions energy: -56.564 where: short stacking energy: -18.600 Base-Backbone interact. energy: -0.496 local terms energy: -47.146028 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: 0.788 Dist. restrs. and SS energy: 7.326 (S_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: 18 Temperature: 0.900000 Total energy: -215.979718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.979718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.688426 (E_RNA) where: Base-Base interactions energy: -133.576 where: short stacking energy: -60.137 Base-Backbone interact. energy: -0.165 local terms energy: -84.640922 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -211.650812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.650812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.259846 (E_RNA) where: Base-Base interactions energy: -137.644 where: short stacking energy: -55.324 Base-Backbone interact. energy: -0.040 local terms energy: -74.576425 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -12.278 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: 6 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -213.656724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.656724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.418521 (E_RNA) where: Base-Base interactions energy: -139.053 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.136 local terms energy: -76.229224 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -185.382537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.382537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.519430 (E_RNA) where: Base-Base interactions energy: -122.820 where: short stacking energy: -40.005 Base-Backbone interact. energy: -0.206 local terms energy: -65.832084 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -9.516 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -156.523941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.523941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.708115 (E_RNA) where: Base-Base interactions energy: -98.110 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.063 local terms energy: -61.534720 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -162.284896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.284896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.516766 (E_RNA) where: Base-Base interactions energy: -98.449 where: short stacking energy: -35.800 Base-Backbone interact. energy: -0.018 local terms energy: -67.341932 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -137.736750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.736750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.472666 (E_RNA) where: Base-Base interactions energy: -84.523 where: short stacking energy: -40.497 Base-Backbone interact. energy: -0.737 local terms energy: -66.212447 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -7.404 Dist. restrs. and SS energy: 13.736 (S_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: 18 Temperature: 1.350000 Total energy: -121.161624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.161624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.991233 (E_RNA) where: Base-Base interactions energy: -90.163 where: short stacking energy: -31.021 Base-Backbone interact. energy: 3.174 local terms energy: -37.002057 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -10.040 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: 1.831 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -222.448463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.448463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.624680 (E_RNA) where: Base-Base interactions energy: -139.123 where: short stacking energy: -57.855 Base-Backbone interact. energy: 0.053 local terms energy: -83.799526 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -201.938337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.938337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.518385 (E_RNA) where: Base-Base interactions energy: -130.162 where: short stacking energy: -48.456 Base-Backbone interact. energy: -0.059 local terms energy: -73.297899 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -206.994788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.994788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.999444 (E_RNA) where: Base-Base interactions energy: -140.341 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.099 local terms energy: -66.645497 where: bonds (distance) C4'-P energy: -9.462 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -169.019759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.019759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.178290 (E_RNA) where: Base-Base interactions energy: -108.162 where: short stacking energy: -54.010 Base-Backbone interact. energy: -0.375 local terms energy: -64.641847 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -176.246165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.246165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.134219 (E_RNA) where: Base-Base interactions energy: -125.297 where: short stacking energy: -45.117 Base-Backbone interact. energy: 0.399 local terms energy: -55.515959 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -10.357 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -11.606 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -131.162609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.162609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.781603 (E_RNA) where: Base-Base interactions energy: -75.820 where: short stacking energy: -22.481 Base-Backbone interact. energy: -0.686 local terms energy: -63.275354 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -8.083 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -113.539204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.539204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.641170 (E_RNA) where: Base-Base interactions energy: -76.395 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.120 local terms energy: -45.282662 where: bonds (distance) C4'-P energy: -7.665 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 8.102 (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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -85.424725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.424725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.320214 (E_RNA) where: Base-Base interactions energy: -48.623 where: short stacking energy: -19.788 Base-Backbone interact. energy: -0.351 local terms energy: -46.346607 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: 3.098 Dist. restrs. and SS energy: 9.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -218.276260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.276260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.638176 (E_RNA) where: Base-Base interactions energy: -136.288 where: short stacking energy: -60.046 Base-Backbone interact. energy: -0.131 local terms energy: -82.219029 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -201.592736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.592736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.473668 (E_RNA) where: Base-Base interactions energy: -133.545 where: short stacking energy: -50.603 Base-Backbone interact. energy: 3.147 local terms energy: -73.075716 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -205.751519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.751519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.802540 (E_RNA) where: Base-Base interactions energy: -131.832 where: short stacking energy: -46.378 Base-Backbone interact. energy: -0.183 local terms energy: -74.227180 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -167.603359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.603359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.677449 (E_RNA) where: Base-Base interactions energy: -105.128 where: short stacking energy: -41.129 Base-Backbone interact. energy: -0.255 local terms energy: -66.816788 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -10.352 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -11.661 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -154.002011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.002011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.146840 (E_RNA) where: Base-Base interactions energy: -98.284 where: short stacking energy: -40.689 Base-Backbone interact. energy: -0.389 local terms energy: -60.493823 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -2.775 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -10.110 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -125.667494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.667494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.616618 (E_RNA) where: Base-Base interactions energy: -73.649 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.525 local terms energy: -59.442585 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -129.849624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.849624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.497260 (E_RNA) where: Base-Base interactions energy: -75.916 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.022 local terms energy: -58.559342 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -8.979 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -11.472 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -111.074623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.074623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.090840 (E_RNA) where: Base-Base interactions energy: -64.359 where: short stacking energy: -17.917 Base-Backbone interact. energy: -0.782 local terms energy: -51.237646 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -225.415931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.415931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.676530 (E_RNA) where: Base-Base interactions energy: -149.087 where: short stacking energy: -62.418 Base-Backbone interact. energy: -0.084 local terms energy: -76.505259 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -20.237 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: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -214.198031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.198031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.362679 (E_RNA) where: Base-Base interactions energy: -138.735 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.574 local terms energy: -75.140459 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.165 (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: 6 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -176.630327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.630327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.392796 (E_RNA) where: Base-Base interactions energy: -113.855 where: short stacking energy: -41.329 Base-Backbone interact. energy: -0.214 local terms energy: -64.324259 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -174.823187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.823187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.396826 (E_RNA) where: Base-Base interactions energy: -105.967 where: short stacking energy: -44.070 Base-Backbone interact. energy: -0.146 local terms energy: -72.283922 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -155.128933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.128933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.412920 (E_RNA) where: Base-Base interactions energy: -100.257 where: short stacking energy: -38.648 Base-Backbone interact. energy: -0.289 local terms energy: -58.866838 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -10.343 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: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -145.550277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.550277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.579746 (E_RNA) where: Base-Base interactions energy: -88.829 where: short stacking energy: -43.305 Base-Backbone interact. energy: -0.168 local terms energy: -63.901638 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -131.090065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.090065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.969166 (E_RNA) where: Base-Base interactions energy: -85.533 where: short stacking energy: -23.799 Base-Backbone interact. energy: -0.057 local terms energy: -53.234161 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -3.614 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -142.372346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.372346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.529930 (E_RNA) where: Base-Base interactions energy: -97.003 where: short stacking energy: -41.196 Base-Backbone interact. energy: -0.038 local terms energy: -50.488766 where: bonds (distance) C4'-P energy: -9.527 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -221.821818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.821818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.418587 (E_RNA) where: Base-Base interactions energy: -148.203 where: short stacking energy: -59.925 Base-Backbone interact. energy: -0.240 local terms energy: -74.613010 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -220.834082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.105526 (E_RNA) where: Base-Base interactions energy: -138.566 where: short stacking energy: -53.759 Base-Backbone interact. energy: -0.208 local terms energy: -82.331207 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -176.218606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.218606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.250172 (E_RNA) where: Base-Base interactions energy: -115.026 where: short stacking energy: -45.387 Base-Backbone interact. energy: -0.010 local terms energy: -63.704103 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 2.032 (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: 4 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -156.634637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.634637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.908142 (E_RNA) where: Base-Base interactions energy: -102.590 where: short stacking energy: -47.041 Base-Backbone interact. energy: -0.928 local terms energy: -60.561494 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -172.630594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.630594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.083788 (E_RNA) where: Base-Base interactions energy: -110.044 where: short stacking energy: -53.310 Base-Backbone interact. energy: -0.094 local terms energy: -69.163846 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -161.969543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.969543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.756157 (E_RNA) where: Base-Base interactions energy: -106.601 where: short stacking energy: -31.423 Base-Backbone interact. energy: -0.430 local terms energy: -58.321727 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -153.299822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.299822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.399952 (E_RNA) where: Base-Base interactions energy: -93.352 where: short stacking energy: -32.495 Base-Backbone interact. energy: -0.225 local terms energy: -65.311463 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -8.155 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -105.749802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.749802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.594066 (E_RNA) where: Base-Base interactions energy: -77.343 where: short stacking energy: -21.679 Base-Backbone interact. energy: -0.701 local terms energy: -35.705644 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -7.881 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -2.282 tors. eta vs tors. theta energy: -0.414 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -215.745229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.745229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.379697 (E_RNA) where: Base-Base interactions energy: -146.774 where: short stacking energy: -59.219 Base-Backbone interact. energy: -0.300 local terms energy: -69.608609 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -220.414599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.414599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.627925 (E_RNA) where: Base-Base interactions energy: -139.461 where: short stacking energy: -59.610 Base-Backbone interact. energy: -0.213 local terms energy: -81.427651 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -17.247 Dist. restrs. and SS energy: 0.213 (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: 6 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -174.668074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.668074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.635118 (E_RNA) where: Base-Base interactions energy: -113.217 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.396 local terms energy: -63.021913 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -191.361416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.361416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.581897 (E_RNA) where: Base-Base interactions energy: -122.459 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.008 local terms energy: -72.365634 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -13.150 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -171.720128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.720128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.327335 (E_RNA) where: Base-Base interactions energy: -106.183 where: short stacking energy: -43.422 Base-Backbone interact. energy: -0.277 local terms energy: -67.867517 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -152.527245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.527245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.872839 (E_RNA) where: Base-Base interactions energy: -94.667 where: short stacking energy: -33.710 Base-Backbone interact. energy: 0.529 local terms energy: -63.341514 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -138.461958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.461958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.400375 (E_RNA) where: Base-Base interactions energy: -84.969 where: short stacking energy: -26.051 Base-Backbone interact. energy: -0.413 local terms energy: -55.801058 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -4.198 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -111.623242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.494539 (E_RNA) where: Base-Base interactions energy: -68.294 where: short stacking energy: -20.194 Base-Backbone interact. energy: -0.111 local terms energy: -55.248934 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 11.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -216.445369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.445369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.194966 (E_RNA) where: Base-Base interactions energy: -140.147 where: short stacking energy: -58.893 Base-Backbone interact. energy: -0.286 local terms energy: -76.762054 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -226.046949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.046949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.203113 (E_RNA) where: Base-Base interactions energy: -149.458 where: short stacking energy: -61.833 Base-Backbone interact. energy: 0.825 local terms energy: -77.570396 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -13.150 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: 6 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -179.112136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.112136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.910997 (E_RNA) where: Base-Base interactions energy: -115.099 where: short stacking energy: -35.242 Base-Backbone interact. energy: -0.134 local terms energy: -65.678664 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -9.910 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -165.159441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.159441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.912198 (E_RNA) where: Base-Base interactions energy: -103.701 where: short stacking energy: -32.848 Base-Backbone interact. energy: -0.087 local terms energy: -63.124371 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -4.179 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -178.200967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.200967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.585468 (E_RNA) where: Base-Base interactions energy: -119.338 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.226 local terms energy: -65.558081 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -140.582182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.582182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.382338 (E_RNA) where: Base-Base interactions energy: -93.691 where: short stacking energy: -36.843 Base-Backbone interact. energy: -0.190 local terms energy: -52.725543 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -4.903 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -9.066 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -149.125121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.125121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.646463 (E_RNA) where: Base-Base interactions energy: -101.420 where: short stacking energy: -36.983 Base-Backbone interact. energy: -0.256 local terms energy: -49.339634 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -6.376 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -108.752632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.752632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.971518 (E_RNA) where: Base-Base interactions energy: -65.075 where: short stacking energy: -12.576 Base-Backbone interact. energy: -0.071 local terms energy: -51.825536 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -1.997 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -217.804677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.804677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.306776 (E_RNA) where: Base-Base interactions energy: -141.229 where: short stacking energy: -60.227 Base-Backbone interact. energy: 0.526 local terms energy: -77.640132 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -224.099497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.099497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.336318 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -57.317 Base-Backbone interact. energy: -0.408 local terms energy: -71.696036 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -193.263030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.263030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.498576 (E_RNA) where: Base-Base interactions energy: -118.025 where: short stacking energy: -45.689 Base-Backbone interact. energy: -0.009 local terms energy: -77.464849 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -184.058215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.058215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.870971 (E_RNA) where: Base-Base interactions energy: -123.736 where: short stacking energy: -42.470 Base-Backbone interact. energy: -0.069 local terms energy: -61.066397 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -10.250 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.813 (S_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: 25 Temperature: 1.157143 Total energy: -161.934355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.934355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.020487 (E_RNA) where: Base-Base interactions energy: -99.989 where: short stacking energy: -41.694 Base-Backbone interact. energy: -0.177 local terms energy: -66.853695 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -8.631 Dist. restrs. and SS energy: 5.086 (S_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: 25 Temperature: 1.221429 Total energy: -156.263139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.263139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.720912 (E_RNA) where: Base-Base interactions energy: -93.533 where: short stacking energy: -41.145 Base-Backbone interact. energy: -0.207 local terms energy: -69.981624 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -7.178 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -128.486211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.486211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.888295 (E_RNA) where: Base-Base interactions energy: -89.389 where: short stacking energy: -28.290 Base-Backbone interact. energy: -0.731 local terms energy: -43.968326 where: bonds (distance) C4'-P energy: -11.111 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -93.934902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.934902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.354673 (E_RNA) where: Base-Base interactions energy: -63.175 where: short stacking energy: -23.377 Base-Backbone interact. energy: -0.174 local terms energy: -43.573197 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 12.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -221.281114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.281114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.438899 (E_RNA) where: Base-Base interactions energy: -142.139 where: short stacking energy: -65.114 Base-Backbone interact. energy: -0.254 local terms energy: -79.046214 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -12.243 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: 8 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -220.895519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.895519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.182763 (E_RNA) where: Base-Base interactions energy: -141.411 where: short stacking energy: -64.106 Base-Backbone interact. energy: -0.420 local terms energy: -79.454870 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -204.294536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.294536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.271939 (E_RNA) where: Base-Base interactions energy: -138.296 where: short stacking energy: -62.097 Base-Backbone interact. energy: 0.031 local terms energy: -67.006299 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -7.032 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -14.060 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: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -187.651923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.651923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.526011 (E_RNA) where: Base-Base interactions energy: -124.447 where: short stacking energy: -49.950 Base-Backbone interact. energy: -0.229 local terms energy: -64.908502 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 1.874 (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: 26 Temperature: 1.157143 Total energy: -169.512648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.512648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.888060 (E_RNA) where: Base-Base interactions energy: -110.202 where: short stacking energy: -52.244 Base-Backbone interact. energy: -0.237 local terms energy: -67.082809 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -8.126 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -15.783 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -151.167315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.167315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.183689 (E_RNA) where: Base-Base interactions energy: -105.873 where: short stacking energy: -31.285 Base-Backbone interact. energy: -0.331 local terms energy: -52.979781 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -116.210686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.210686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.575982 (E_RNA) where: Base-Base interactions energy: -63.755 where: short stacking energy: -23.030 Base-Backbone interact. energy: -0.645 local terms energy: -60.175866 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -117.467186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.467186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.740581 (E_RNA) where: Base-Base interactions energy: -73.710 where: short stacking energy: -20.507 Base-Backbone interact. energy: -0.560 local terms energy: -50.523295 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -4.248 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -2.963 Dist. restrs. and SS energy: 5.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -217.997895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.997895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.213175 (E_RNA) where: Base-Base interactions energy: -144.477 where: short stacking energy: -59.536 Base-Backbone interact. energy: 1.773 local terms energy: -75.850438 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -221.884062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.884062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.248585 (E_RNA) where: Base-Base interactions energy: -160.065 where: short stacking energy: -65.433 Base-Backbone interact. energy: 0.441 local terms energy: -63.646889 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -17.421 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -203.385859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.385859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.522921 (E_RNA) where: Base-Base interactions energy: -132.515 where: short stacking energy: -57.788 Base-Backbone interact. energy: -0.003 local terms energy: -73.004340 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 2.137 (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: 6 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -189.017973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.017973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.920497 (E_RNA) where: Base-Base interactions energy: -127.390 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.143 local terms energy: -66.468434 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -158.532458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.532458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.523304 (E_RNA) where: Base-Base interactions energy: -107.145 where: short stacking energy: -40.441 Base-Backbone interact. energy: -0.156 local terms energy: -55.510850 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -143.143528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.143528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.853453 (E_RNA) where: Base-Base interactions energy: -97.100 where: short stacking energy: -37.551 Base-Backbone interact. energy: 0.148 local terms energy: -52.234065 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -14.833 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -111.421934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.421934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.053916 (E_RNA) where: Base-Base interactions energy: -69.374 where: short stacking energy: -22.260 Base-Backbone interact. energy: -0.216 local terms energy: -48.463241 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -10.004 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 6.632 (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: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -89.051626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.051626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.929929 (E_RNA) where: Base-Base interactions energy: -59.984 where: short stacking energy: -26.235 Base-Backbone interact. energy: 0.392 local terms energy: -44.338324 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -8.736 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: 1.140 Dist. restrs. and SS energy: 14.878 (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: 28 Temperature: 0.900000 Total energy: -221.554167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.554167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.812427 (E_RNA) where: Base-Base interactions energy: -148.552 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.099 local terms energy: -73.161309 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -223.947400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.947400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.109365 (E_RNA) where: Base-Base interactions energy: -143.131 where: short stacking energy: -62.059 Base-Backbone interact. energy: -0.207 local terms energy: -80.770937 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -19.681 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -213.284771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.284771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.401614 (E_RNA) where: Base-Base interactions energy: -139.234 where: short stacking energy: -64.536 Base-Backbone interact. energy: -0.002 local terms energy: -76.165309 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 2.117 (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: 6 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -181.616687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.616687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.023822 (E_RNA) where: Base-Base interactions energy: -110.438 where: short stacking energy: -46.585 Base-Backbone interact. energy: 0.160 local terms energy: -77.572308 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 5.407 (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: 4 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -175.411936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.411936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.883580 (E_RNA) where: Base-Base interactions energy: -120.851 where: short stacking energy: -49.618 Base-Backbone interact. energy: -0.320 local terms energy: -57.866781 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -12.019 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -165.045750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.045750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.069401 (E_RNA) where: Base-Base interactions energy: -115.318 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.251 local terms energy: -54.500706 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -6.859 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -12.584 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -96.861281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.861281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.650064 (E_RNA) where: Base-Base interactions energy: -53.787 where: short stacking energy: -21.025 Base-Backbone interact. energy: -0.433 local terms energy: -54.430206 where: bonds (distance) C4'-P energy: -9.553 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: 0.904 Dist. restrs. and SS energy: 11.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -109.495534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.495534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.981696 (E_RNA) where: Base-Base interactions energy: -67.235 where: short stacking energy: -32.809 Base-Backbone interact. energy: -0.256 local terms energy: -53.584042 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -2.635 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 11.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -226.772196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.772196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.899007 (E_RNA) where: Base-Base interactions energy: -151.185 where: short stacking energy: -64.919 Base-Backbone interact. energy: -0.198 local terms energy: -77.050971 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -220.606458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.606458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.408526 (E_RNA) where: Base-Base interactions energy: -138.180 where: short stacking energy: -52.985 Base-Backbone interact. energy: -0.253 local terms energy: -83.279994 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -211.369721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.369721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.479809 (E_RNA) where: Base-Base interactions energy: -137.886 where: short stacking energy: -57.300 Base-Backbone interact. energy: -0.028 local terms energy: -74.566415 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -16.852 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -194.721304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.721304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.232791 (E_RNA) where: Base-Base interactions energy: -134.956 where: short stacking energy: -55.042 Base-Backbone interact. energy: -0.318 local terms energy: -62.990217 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -168.091478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.091478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.535840 (E_RNA) where: Base-Base interactions energy: -110.245 where: short stacking energy: -47.720 Base-Backbone interact. energy: -0.533 local terms energy: -62.034033 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -12.321 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -166.171681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.171681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.308503 (E_RNA) where: Base-Base interactions energy: -97.270 where: short stacking energy: -40.341 Base-Backbone interact. energy: -0.097 local terms energy: -71.942486 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -11.441 Dist. restrs. and SS energy: 3.137 (S_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: 29 Temperature: 1.285714 Total energy: -137.846279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.846279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.039099 (E_RNA) where: Base-Base interactions energy: -80.872 where: short stacking energy: -37.750 Base-Backbone interact. energy: -0.910 local terms energy: -62.257387 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -11.288 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -91.376686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.376686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.181387 (E_RNA) where: Base-Base interactions energy: -51.560 where: short stacking energy: -16.307 Base-Backbone interact. energy: -0.117 local terms energy: -48.372949 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -218.459886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.459886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.554774 (E_RNA) where: Base-Base interactions energy: -141.740 where: short stacking energy: -58.049 Base-Backbone interact. energy: -0.121 local terms energy: -77.249688 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.095 (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: 1 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -217.346313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.346313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.093689 (E_RNA) where: Base-Base interactions energy: -140.963 where: short stacking energy: -62.343 Base-Backbone interact. energy: -0.354 local terms energy: -77.776792 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -21.684 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -204.692854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.692854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.104011 (E_RNA) where: Base-Base interactions energy: -144.523 where: short stacking energy: -59.071 Base-Backbone interact. energy: -0.388 local terms energy: -62.909701 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -202.517599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.517599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.159792 (E_RNA) where: Base-Base interactions energy: -143.174 where: short stacking energy: -63.328 Base-Backbone interact. energy: -0.004 local terms energy: -59.981395 where: bonds (distance) C4'-P energy: -9.051 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -163.966096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.966096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.686222 (E_RNA) where: Base-Base interactions energy: -100.397 where: short stacking energy: -37.435 Base-Backbone interact. energy: -0.757 local terms energy: -66.532561 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -9.373 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -177.198890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.198890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.091906 (E_RNA) where: Base-Base interactions energy: -115.978 where: short stacking energy: -50.383 Base-Backbone interact. energy: 0.534 local terms energy: -63.647489 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -9.838 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -99.979818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.979818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.335101 (E_RNA) where: Base-Base interactions energy: -68.264 where: short stacking energy: -10.626 Base-Backbone interact. energy: -0.473 local terms energy: -38.598014 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.316 flat angles P-C4'-P energy: -3.741 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 7.355 (S_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: 30 Temperature: 1.350000 Total energy: -117.008879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.008879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.221674 (E_RNA) where: Base-Base interactions energy: -72.210 where: short stacking energy: -35.160 Base-Backbone interact. energy: -0.948 local terms energy: -53.064431 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -6.711 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -218.872600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.872600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.451364 (E_RNA) where: Base-Base interactions energy: -146.092 where: short stacking energy: -64.153 Base-Backbone interact. energy: -0.093 local terms energy: -73.920416 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.579 (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: 1 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -226.028446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.028446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.410205 (E_RNA) where: Base-Base interactions energy: -146.914 where: short stacking energy: -64.039 Base-Backbone interact. energy: -0.176 local terms energy: -79.320792 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -16.111 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: 6 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -200.182349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.182349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.323889 (E_RNA) where: Base-Base interactions energy: -127.662 where: short stacking energy: -61.323 Base-Backbone interact. energy: 1.954 local terms energy: -78.615408 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -20.359 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -188.197875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.197875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.444194 (E_RNA) where: Base-Base interactions energy: -133.980 where: short stacking energy: -47.617 Base-Backbone interact. energy: -0.053 local terms energy: -55.411155 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -181.511176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.511176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.445456 (E_RNA) where: Base-Base interactions energy: -118.497 where: short stacking energy: -47.774 Base-Backbone interact. energy: 0.337 local terms energy: -66.745734 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -180.280195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.280195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.336569 (E_RNA) where: Base-Base interactions energy: -114.572 where: short stacking energy: -51.317 Base-Backbone interact. energy: -0.009 local terms energy: -69.755601 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -69.857197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.857197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.027556 (E_RNA) where: Base-Base interactions energy: -34.071 where: short stacking energy: -15.219 Base-Backbone interact. energy: -0.493 local terms energy: -52.840290 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 17.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -115.771295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.771295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.916232 (E_RNA) where: Base-Base interactions energy: -69.834 where: short stacking energy: -21.323 Base-Backbone interact. energy: -0.620 local terms energy: -55.232930 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: 3.367 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -220.594889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.594889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.154873 (E_RNA) where: Base-Base interactions energy: -143.159 where: short stacking energy: -61.514 Base-Backbone interact. energy: -0.305 local terms energy: -77.690977 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -224.598159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.598159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.079999 (E_RNA) where: Base-Base interactions energy: -152.033 where: short stacking energy: -64.373 Base-Backbone interact. energy: -0.108 local terms energy: -74.131483 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -15.108 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -200.554938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.554938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.358230 (E_RNA) where: Base-Base interactions energy: -133.554 where: short stacking energy: -63.183 Base-Backbone interact. energy: -0.537 local terms energy: -70.267530 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -16.170 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -196.667517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.667517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.242705 (E_RNA) where: Base-Base interactions energy: -128.533 where: short stacking energy: -48.338 Base-Backbone interact. energy: -0.037 local terms energy: -69.673330 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -12.752 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: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -151.162066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.162066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.882112 (E_RNA) where: Base-Base interactions energy: -100.277 where: short stacking energy: -46.558 Base-Backbone interact. energy: -0.681 local terms energy: -56.924051 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -163.766953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.766953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.596468 (E_RNA) where: Base-Base interactions energy: -113.598 where: short stacking energy: -44.323 Base-Backbone interact. energy: 0.760 local terms energy: -54.758838 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -9.383 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 3.830 (S_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: 32 Temperature: 1.285714 Total energy: -126.531591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.531591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.864638 (E_RNA) where: Base-Base interactions energy: -84.946 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.446 local terms energy: -47.976564 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -0.372 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -110.525379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.525379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.044264 (E_RNA) where: Base-Base interactions energy: -72.484 where: short stacking energy: -27.290 Base-Backbone interact. energy: -0.132 local terms energy: -50.427997 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 12.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -237.867072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.867072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.504972 (E_RNA) where: Base-Base interactions energy: -153.424 where: short stacking energy: -66.784 Base-Backbone interact. energy: -0.193 local terms energy: -84.887214 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -214.423137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.423137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.230251 (E_RNA) where: Base-Base interactions energy: -143.563 where: short stacking energy: -67.674 Base-Backbone interact. energy: -0.185 local terms energy: -74.482755 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -217.228036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.228036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.500416 (E_RNA) where: Base-Base interactions energy: -144.905 where: short stacking energy: -61.087 Base-Backbone interact. energy: -0.262 local terms energy: -72.333582 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -17.293 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: 3 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -199.181020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.181020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.356306 (E_RNA) where: Base-Base interactions energy: -126.390 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.092 local terms energy: -75.873823 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 3.175 (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: 4 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -157.686334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.686334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.634415 (E_RNA) where: Base-Base interactions energy: -112.466 where: short stacking energy: -40.362 Base-Backbone interact. energy: 0.229 local terms energy: -49.397158 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -12.027 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -6.157 Dist. restrs. and SS energy: 3.948 (S_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: 33 Temperature: 1.221429 Total energy: -165.651231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.651231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.134605 (E_RNA) where: Base-Base interactions energy: -108.706 where: short stacking energy: -39.103 Base-Backbone interact. energy: -0.428 local terms energy: -62.000778 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -3.881 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -132.426358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.426358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.985973 (E_RNA) where: Base-Base interactions energy: -79.067 where: short stacking energy: -33.363 Base-Backbone interact. energy: -0.367 local terms energy: -63.697964 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -105.056089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.056089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.709474 (E_RNA) where: Base-Base interactions energy: -61.346 where: short stacking energy: -18.165 Base-Backbone interact. energy: -0.178 local terms energy: -50.186307 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -11.857 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -5.896 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -236.639278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.639278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.758053 (E_RNA) where: Base-Base interactions energy: -148.286 where: short stacking energy: -63.677 Base-Backbone interact. energy: -0.248 local terms energy: -88.276699 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -214.154732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.154732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.763216 (E_RNA) where: Base-Base interactions energy: -135.818 where: short stacking energy: -68.434 Base-Backbone interact. energy: -0.145 local terms energy: -84.800141 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -213.866080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.866080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.541514 (E_RNA) where: Base-Base interactions energy: -136.914 where: short stacking energy: -56.505 Base-Backbone interact. energy: 0.194 local terms energy: -78.821385 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -15.743 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -237.730212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.730212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.015625 (E_RNA) where: Base-Base interactions energy: -158.215 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.218 local terms energy: -79.845147 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -190.064471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.064471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.217174 (E_RNA) where: Base-Base interactions energy: -119.684 where: short stacking energy: -49.334 Base-Backbone interact. energy: -0.614 local terms energy: -71.918355 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -15.379 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: 5 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -172.084495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.084495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.873460 (E_RNA) where: Base-Base interactions energy: -108.791 where: short stacking energy: -43.676 Base-Backbone interact. energy: -0.393 local terms energy: -66.689150 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -12.313 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -139.506852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.506852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.289610 (E_RNA) where: Base-Base interactions energy: -93.739 where: short stacking energy: -26.587 Base-Backbone interact. energy: -0.722 local terms energy: -50.513354 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -101.902867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.902867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.763313 (E_RNA) where: Base-Base interactions energy: -63.474 where: short stacking energy: -26.905 Base-Backbone interact. energy: -0.456 local terms energy: -48.833165 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -1.990 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 10.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -240.223392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.223392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.340531 (E_RNA) where: Base-Base interactions energy: -157.862 where: short stacking energy: -69.925 Base-Backbone interact. energy: -0.360 local terms energy: -82.117929 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -214.766534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.766534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.570492 (E_RNA) where: Base-Base interactions energy: -139.075 where: short stacking energy: -55.463 Base-Backbone interact. energy: -0.216 local terms energy: -76.279460 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -208.529482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.529482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.435231 (E_RNA) where: Base-Base interactions energy: -140.354 where: short stacking energy: -62.075 Base-Backbone interact. energy: -0.122 local terms energy: -72.959583 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -15.545 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: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -227.452257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.452257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.625795 (E_RNA) where: Base-Base interactions energy: -146.383 where: short stacking energy: -57.665 Base-Backbone interact. energy: -0.063 local terms energy: -81.179711 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -170.670936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.670936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.748210 (E_RNA) where: Base-Base interactions energy: -113.775 where: short stacking energy: -40.949 Base-Backbone interact. energy: -0.146 local terms energy: -58.826797 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -157.210478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.210478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.041631 (E_RNA) where: Base-Base interactions energy: -101.974 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.203 local terms energy: -61.864343 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 6.831 (S_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: 35 Temperature: 1.285714 Total energy: -156.790453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.790453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.863697 (E_RNA) where: Base-Base interactions energy: -103.260 where: short stacking energy: -36.780 Base-Backbone interact. energy: -0.136 local terms energy: -55.467192 where: bonds (distance) C4'-P energy: -10.751 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -62.976049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.976049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.630450 (E_RNA) where: Base-Base interactions energy: -30.224 where: short stacking energy: -12.034 Base-Backbone interact. energy: -0.500 local terms energy: -49.294861 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: 3.180 Dist. restrs. and SS energy: 16.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -228.255757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.255757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.054626 (E_RNA) where: Base-Base interactions energy: -150.927 where: short stacking energy: -68.860 Base-Backbone interact. energy: 0.983 local terms energy: -79.110692 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -229.278733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.278733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.978500 (E_RNA) where: Base-Base interactions energy: -150.484 where: short stacking energy: -68.987 Base-Backbone interact. energy: -0.247 local terms energy: -79.466857 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -226.039985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.039985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.070125 (E_RNA) where: Base-Base interactions energy: -146.031 where: short stacking energy: -62.246 Base-Backbone interact. energy: -0.222 local terms energy: -79.817054 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -18.791 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: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -187.181892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.181892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.967560 (E_RNA) where: Base-Base interactions energy: -121.359 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.402 local terms energy: -69.206714 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -176.513714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.513714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759732 (E_RNA) where: Base-Base interactions energy: -111.628 where: short stacking energy: -52.827 Base-Backbone interact. energy: -0.312 local terms energy: -73.818898 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -178.650106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.650106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.540490 (E_RNA) where: Base-Base interactions energy: -118.927 where: short stacking energy: -47.250 Base-Backbone interact. energy: -0.118 local terms energy: -62.495887 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -4.013 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 2.890 (S_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: 36 Temperature: 1.285714 Total energy: -154.727501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.727501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.591206 (E_RNA) where: Base-Base interactions energy: -103.776 where: short stacking energy: -31.093 Base-Backbone interact. energy: 0.289 local terms energy: -54.104188 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -62.231263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.231263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.768658 (E_RNA) where: Base-Base interactions energy: -48.919 where: short stacking energy: -12.687 Base-Backbone interact. energy: -0.589 local terms energy: -30.274581 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -1.978 tors. eta vs tors. theta energy: 7.911 Dist. restrs. and SS energy: 17.537 (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: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -237.271348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.271348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.230022 (E_RNA) where: Base-Base interactions energy: -152.745 where: short stacking energy: -69.069 Base-Backbone interact. energy: -0.002 local terms energy: -85.482955 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -19.108 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -240.936139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.936139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.342688 (E_RNA) where: Base-Base interactions energy: -161.137 where: short stacking energy: -69.331 Base-Backbone interact. energy: -0.318 local terms energy: -79.887637 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -223.421318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.421318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.247502 (E_RNA) where: Base-Base interactions energy: -149.312 where: short stacking energy: -61.793 Base-Backbone interact. energy: -0.671 local terms energy: -74.875510 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -19.170 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -183.944568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.944568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.342251 (E_RNA) where: Base-Base interactions energy: -126.805 where: short stacking energy: -43.385 Base-Backbone interact. energy: -0.349 local terms energy: -58.549806 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -9.278 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -176.249834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.249834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.118018 (E_RNA) where: Base-Base interactions energy: -114.672 where: short stacking energy: -52.348 Base-Backbone interact. energy: 0.078 local terms energy: -66.523679 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -171.815811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.815811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.397041 (E_RNA) where: Base-Base interactions energy: -114.494 where: short stacking energy: -43.998 Base-Backbone interact. energy: -0.082 local terms energy: -59.879469 where: bonds (distance) C4'-P energy: -3.922 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 2.581 (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: 7 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -161.031211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.031211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.591141 (E_RNA) where: Base-Base interactions energy: -109.832 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.126 local terms energy: -58.239271 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -8.752 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -84.451140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.451140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.311861 (E_RNA) where: Base-Base interactions energy: -58.737 where: short stacking energy: -13.949 Base-Backbone interact. energy: -0.125 local terms energy: -36.449833 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -4.830 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: 3.183 Dist. restrs. and SS energy: 10.861 (S_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: 38 Temperature: 0.900000 Total energy: -246.517808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.517808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.581205 (E_RNA) where: Base-Base interactions energy: -163.262 where: short stacking energy: -74.909 Base-Backbone interact. energy: -0.248 local terms energy: -83.584630 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -22.743 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -221.530622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.530622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.404023 (E_RNA) where: Base-Base interactions energy: -148.450 where: short stacking energy: -71.417 Base-Backbone interact. energy: -0.008 local terms energy: -74.945921 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 1.873 (S_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: 38 Temperature: 1.028571 Total energy: -219.072279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.072279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.546785 (E_RNA) where: Base-Base interactions energy: -141.661 where: short stacking energy: -52.217 Base-Backbone interact. energy: -0.334 local terms energy: -77.552117 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -12.434 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: 5 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -173.479094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.479094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.881033 (E_RNA) where: Base-Base interactions energy: -122.415 where: short stacking energy: -43.102 Base-Backbone interact. energy: 3.831 local terms energy: -56.297356 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -11.749 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: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -174.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.714200 (E_RNA) where: Base-Base interactions energy: -110.696 where: short stacking energy: -42.609 Base-Backbone interact. energy: -0.432 local terms energy: -66.704220 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -11.406 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -178.753772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.753772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.089548 (E_RNA) where: Base-Base interactions energy: -114.221 where: short stacking energy: -45.879 Base-Backbone interact. energy: -0.344 local terms energy: -68.525246 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -10.814 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -158.967618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.967618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.413619 (E_RNA) where: Base-Base interactions energy: -102.834 where: short stacking energy: -43.788 Base-Backbone interact. energy: 0.024 local terms energy: -60.910144 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -88.378696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.378696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.237181 (E_RNA) where: Base-Base interactions energy: -54.574 where: short stacking energy: -14.927 Base-Backbone interact. energy: -0.584 local terms energy: -47.079338 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: 3.962 Dist. restrs. and SS energy: 13.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -251.502992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.502992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.711465 (E_RNA) where: Base-Base interactions energy: -164.936 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.904 local terms energy: -85.872170 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -226.049567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.049567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.140674 (E_RNA) where: Base-Base interactions energy: -151.592 where: short stacking energy: -62.043 Base-Backbone interact. energy: -0.428 local terms energy: -74.184545 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -19.272 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -212.289714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.289714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.299283 (E_RNA) where: Base-Base interactions energy: -143.562 where: short stacking energy: -56.209 Base-Backbone interact. energy: -0.006 local terms energy: -69.730803 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -162.145985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.145985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.211789 (E_RNA) where: Base-Base interactions energy: -105.595 where: short stacking energy: -30.457 Base-Backbone interact. energy: -0.591 local terms energy: -58.026075 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -161.506445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.506445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.213900 (E_RNA) where: Base-Base interactions energy: -106.563 where: short stacking energy: -44.958 Base-Backbone interact. energy: -0.212 local terms energy: -60.948449 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -152.667231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.667231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.544245 (E_RNA) where: Base-Base interactions energy: -111.714 where: short stacking energy: -46.733 Base-Backbone interact. energy: -0.217 local terms energy: -44.612855 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -5.503 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -10.952 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -177.363913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.363913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.171368 (E_RNA) where: Base-Base interactions energy: -124.128 where: short stacking energy: -51.406 Base-Backbone interact. energy: -0.152 local terms energy: -56.891074 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -7.161 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -73.012591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.012591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.504305 (E_RNA) where: Base-Base interactions energy: -42.407 where: short stacking energy: -13.288 Base-Backbone interact. energy: -0.647 local terms energy: -42.450302 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -10.103 flat angles C4'-P-C4' energy: -10.387 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: 2.884 Dist. restrs. and SS energy: 12.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -230.875970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.875970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.185481 (E_RNA) where: Base-Base interactions energy: -150.390 where: short stacking energy: -69.664 Base-Backbone interact. energy: -0.243 local terms energy: -81.181256 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -16.115 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -234.091198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.091198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.331209 (E_RNA) where: Base-Base interactions energy: -152.109 where: short stacking energy: -70.886 Base-Backbone interact. energy: -0.334 local terms energy: -81.887833 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -19.133 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: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -214.410719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.410719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.736957 (E_RNA) where: Base-Base interactions energy: -143.132 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.009 local terms energy: -71.595568 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -17.108 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: 5 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -184.617705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.617705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.887509 (E_RNA) where: Base-Base interactions energy: -120.167 where: short stacking energy: -41.690 Base-Backbone interact. energy: -0.254 local terms energy: -67.467163 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -6.396 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: 7 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -146.601064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.601064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.094202 (E_RNA) where: Base-Base interactions energy: -101.976 where: short stacking energy: -30.695 Base-Backbone interact. energy: -0.931 local terms energy: -48.186904 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -8.784 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: -3.146 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -145.731142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.731142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.935854 (E_RNA) where: Base-Base interactions energy: -97.953 where: short stacking energy: -31.831 Base-Backbone interact. energy: -0.096 local terms energy: -51.887674 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -1.868 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -157.832790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.832790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.570913 (E_RNA) where: Base-Base interactions energy: -101.072 where: short stacking energy: -36.146 Base-Backbone interact. energy: -0.565 local terms energy: -62.933340 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 6.738 (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: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -93.632254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.632254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.610375 (E_RNA) where: Base-Base interactions energy: -58.039 where: short stacking energy: -22.281 Base-Backbone interact. energy: -0.542 local terms energy: -43.577348 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -231.291231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.291231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.601951 (E_RNA) where: Base-Base interactions energy: -152.794 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.487 local terms energy: -78.397696 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -239.209847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.209847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.505224 (E_RNA) where: Base-Base interactions energy: -160.640 where: short stacking energy: -69.002 Base-Backbone interact. energy: 0.187 local terms energy: -79.567153 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -233.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.598774 (E_RNA) where: Base-Base interactions energy: -155.291 where: short stacking energy: -67.637 Base-Backbone interact. energy: -0.043 local terms energy: -79.265672 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -169.729551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.729551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.246335 (E_RNA) where: Base-Base interactions energy: -107.764 where: short stacking energy: -43.154 Base-Backbone interact. energy: -0.207 local terms energy: -66.920349 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -174.048977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.048977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.624086 (E_RNA) where: Base-Base interactions energy: -114.756 where: short stacking energy: -49.140 Base-Backbone interact. energy: -0.282 local terms energy: -62.187974 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -161.584878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.584878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.953023 (E_RNA) where: Base-Base interactions energy: -100.147 where: short stacking energy: -37.584 Base-Backbone interact. energy: -0.156 local terms energy: -66.650675 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -9.883 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -149.885253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.885253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.904559 (E_RNA) where: Base-Base interactions energy: -103.134 where: short stacking energy: -30.525 Base-Backbone interact. energy: -0.473 local terms energy: -49.920154 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -7.706 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -97.021697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.021697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.766038 (E_RNA) where: Base-Base interactions energy: -61.934 where: short stacking energy: -16.679 Base-Backbone interact. energy: -0.873 local terms energy: -49.138128 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 14.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -239.676597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.676597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.850751 (E_RNA) where: Base-Base interactions energy: -156.215 where: short stacking energy: -67.276 Base-Backbone interact. energy: -0.303 local terms energy: -83.384182 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -232.165504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.165504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.387027 (E_RNA) where: Base-Base interactions energy: -157.630 where: short stacking energy: -67.746 Base-Backbone interact. energy: -0.316 local terms energy: -74.441116 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -226.885241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.885241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.334759 (E_RNA) where: Base-Base interactions energy: -149.636 where: short stacking energy: -66.005 Base-Backbone interact. energy: -0.006 local terms energy: -77.692433 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -15.119 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -151.928167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.928167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.342292 (E_RNA) where: Base-Base interactions energy: -95.577 where: short stacking energy: -39.416 Base-Backbone interact. energy: -0.178 local terms energy: -60.587655 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 4.414 (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: 5 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -154.680546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.680546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.485523 (E_RNA) where: Base-Base interactions energy: -108.103 where: short stacking energy: -36.806 Base-Backbone interact. energy: -0.380 local terms energy: -48.002287 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -7.475 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 1.805 (S_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: 42 Temperature: 1.221429 Total energy: -143.807638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.807638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.131260 (E_RNA) where: Base-Base interactions energy: -93.613 where: short stacking energy: -39.400 Base-Backbone interact. energy: -0.220 local terms energy: -58.297401 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -147.460164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.460164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.326211 (E_RNA) where: Base-Base interactions energy: -90.154 where: short stacking energy: -32.110 Base-Backbone interact. energy: -1.155 local terms energy: -58.055125 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -10.950 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -9.323 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -127.471219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.471219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.607566 (E_RNA) where: Base-Base interactions energy: -77.437 where: short stacking energy: -16.910 Base-Backbone interact. energy: -0.690 local terms energy: -57.480651 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -241.241210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.241210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.290870 (E_RNA) where: Base-Base interactions energy: -164.979 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.416 local terms energy: -75.895979 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -224.847225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.847225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.089478 (E_RNA) where: Base-Base interactions energy: -151.915 where: short stacking energy: -65.616 Base-Backbone interact. energy: -0.003 local terms energy: -73.171636 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -20.753 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -233.550823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.550823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.637123 (E_RNA) where: Base-Base interactions energy: -161.639 where: short stacking energy: -73.507 Base-Backbone interact. energy: -0.366 local terms energy: -72.904790 where: bonds (distance) C4'-P energy: -9.300 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -20.944 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -174.004260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.004260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.600090 (E_RNA) where: Base-Base interactions energy: -113.041 where: short stacking energy: -37.791 Base-Backbone interact. energy: -0.212 local terms energy: -63.347017 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 2.596 (S_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: 43 Temperature: 1.157143 Total energy: -145.939552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.939552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.298972 (E_RNA) where: Base-Base interactions energy: -95.827 where: short stacking energy: -38.785 Base-Backbone interact. energy: -0.988 local terms energy: -56.724948 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -154.579786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.579786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.839867 (E_RNA) where: Base-Base interactions energy: -92.627 where: short stacking energy: -38.696 Base-Backbone interact. energy: -0.611 local terms energy: -68.600974 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -148.621251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.621251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.999647 (E_RNA) where: Base-Base interactions energy: -91.232 where: short stacking energy: -37.274 Base-Backbone interact. energy: 0.333 local terms energy: -62.286291 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -4.395 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -10.729 Dist. restrs. and SS energy: 4.378 (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: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -118.828394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.828394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.533035 (E_RNA) where: Base-Base interactions energy: -81.492 where: short stacking energy: -22.775 Base-Backbone interact. energy: 0.211 local terms energy: -46.251518 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -9.593 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -250.346083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.346083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.346083 (E_RNA) where: Base-Base interactions energy: -165.643 where: short stacking energy: -74.549 Base-Backbone interact. energy: -0.016 local terms energy: -84.687674 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -22.457 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: 44 Temperature: 0.964286 Total energy: -231.655846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.655846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.966564 (E_RNA) where: Base-Base interactions energy: -154.158 where: short stacking energy: -66.726 Base-Backbone interact. energy: -0.473 local terms energy: -78.450453 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -222.254809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.254809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.545156 (E_RNA) where: Base-Base interactions energy: -141.556 where: short stacking energy: -59.855 Base-Backbone interact. energy: 0.585 local terms energy: -81.629352 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -187.197660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.197660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.899459 (E_RNA) where: Base-Base interactions energy: -123.247 where: short stacking energy: -51.441 Base-Backbone interact. energy: -0.214 local terms energy: -65.479901 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 1.702 (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: 6 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -138.325783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.325783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.606362 (E_RNA) where: Base-Base interactions energy: -99.817 where: short stacking energy: -43.938 Base-Backbone interact. energy: -0.659 local terms energy: -48.129529 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -8.969 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 10.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -150.628747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.628747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.181552 (E_RNA) where: Base-Base interactions energy: -97.565 where: short stacking energy: -35.886 Base-Backbone interact. energy: -1.310 local terms energy: -57.564237 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 5.553 (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: 2 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -136.581748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.581748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.146173 (E_RNA) where: Base-Base interactions energy: -89.444 where: short stacking energy: -25.842 Base-Backbone interact. energy: -0.321 local terms energy: -54.380707 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -140.990846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.990846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.654502 (E_RNA) where: Base-Base interactions energy: -86.586 where: short stacking energy: -28.742 Base-Backbone interact. energy: -0.475 local terms energy: -55.593491 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -11.213 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -7.129 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: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -246.794962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.794962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.857870 (E_RNA) where: Base-Base interactions energy: -163.022 where: short stacking energy: -74.773 Base-Backbone interact. energy: -0.007 local terms energy: -83.829130 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -20.981 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -227.471446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.471446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.630679 (E_RNA) where: Base-Base interactions energy: -148.494 where: short stacking energy: -67.334 Base-Backbone interact. energy: -0.229 local terms energy: -79.313906 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -222.230491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.230491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.709397 (E_RNA) where: Base-Base interactions energy: -151.167 where: short stacking energy: -65.090 Base-Backbone interact. energy: -0.286 local terms energy: -71.255815 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -180.884505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.844563 (E_RNA) where: Base-Base interactions energy: -115.472 where: short stacking energy: -45.444 Base-Backbone interact. energy: -0.173 local terms energy: -70.199828 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -12.008 Dist. restrs. and SS energy: 4.960 (S_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: 45 Temperature: 1.157143 Total energy: -159.881201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.881201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.119083 (E_RNA) where: Base-Base interactions energy: -104.348 where: short stacking energy: -38.572 Base-Backbone interact. energy: 0.668 local terms energy: -66.528830 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -149.651390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.651390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.445381 (E_RNA) where: Base-Base interactions energy: -96.756 where: short stacking energy: -37.427 Base-Backbone interact. energy: -0.164 local terms energy: -62.521171 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -106.774881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.774881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.897825 (E_RNA) where: Base-Base interactions energy: -77.623 where: short stacking energy: -14.814 Base-Backbone interact. energy: -0.319 local terms energy: -37.955610 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -2.725 flat angles P-C4'-P energy: -2.220 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 9.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -135.810008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.810008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.917128 (E_RNA) where: Base-Base interactions energy: -89.613 where: short stacking energy: -32.619 Base-Backbone interact. energy: -0.557 local terms energy: -49.982395 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: 0.097 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -235.941867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.941867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.426564 (E_RNA) where: Base-Base interactions energy: -153.850 where: short stacking energy: -67.947 Base-Backbone interact. energy: -0.337 local terms energy: -82.967155 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -248.369113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.369113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.398464 (E_RNA) where: Base-Base interactions energy: -160.865 where: short stacking energy: -69.567 Base-Backbone interact. energy: -0.005 local terms energy: -87.528832 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -200.393672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.393672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.842708 (E_RNA) where: Base-Base interactions energy: -126.652 where: short stacking energy: -39.913 Base-Backbone interact. energy: 0.799 local terms energy: -76.010920 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -170.849845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.849845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.735949 (E_RNA) where: Base-Base interactions energy: -109.716 where: short stacking energy: -49.192 Base-Backbone interact. energy: 1.578 local terms energy: -66.598263 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -153.896839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.896839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.042140 (E_RNA) where: Base-Base interactions energy: -92.792 where: short stacking energy: -41.808 Base-Backbone interact. energy: -1.266 local terms energy: -64.601964 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -152.538822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.538822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.634873 (E_RNA) where: Base-Base interactions energy: -104.415 where: short stacking energy: -41.400 Base-Backbone interact. energy: -0.583 local terms energy: -57.636269 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -12.125 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -135.858965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.858965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.999476 (E_RNA) where: Base-Base interactions energy: -90.968 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.251 local terms energy: -48.015864 where: bonds (distance) C4'-P energy: -7.769 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -115.538003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.538003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.122319 (E_RNA) where: Base-Base interactions energy: -73.011 where: short stacking energy: -19.997 Base-Backbone interact. energy: -0.254 local terms energy: -51.857105 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -8.070 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 9.584 (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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -235.315754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.315754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.435721 (E_RNA) where: Base-Base interactions energy: -155.832 where: short stacking energy: -63.296 Base-Backbone interact. energy: -0.271 local terms energy: -79.474884 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -233.470302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.470302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.807533 (E_RNA) where: Base-Base interactions energy: -165.250 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.087 local terms energy: -68.469748 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -21.351 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: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -207.906091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.906091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.061444 (E_RNA) where: Base-Base interactions energy: -130.575 where: short stacking energy: -54.474 Base-Backbone interact. energy: -0.050 local terms energy: -77.436512 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -155.847347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.847347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.659104 (E_RNA) where: Base-Base interactions energy: -101.028 where: short stacking energy: -39.939 Base-Backbone interact. energy: -0.316 local terms energy: -58.396769 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -151.303640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.303640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.336296 (E_RNA) where: Base-Base interactions energy: -95.471 where: short stacking energy: -42.385 Base-Backbone interact. energy: -0.134 local terms energy: -61.616399 where: bonds (distance) C4'-P energy: -8.954 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -10.606 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -9.777 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -167.356218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.356218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.107151 (E_RNA) where: Base-Base interactions energy: -105.569 where: short stacking energy: -39.084 Base-Backbone interact. energy: -0.212 local terms energy: -64.326084 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -121.168195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.168195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.271172 (E_RNA) where: Base-Base interactions energy: -81.071 where: short stacking energy: -32.761 Base-Backbone interact. energy: -0.371 local terms energy: -42.828781 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -6.118 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -3.693 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: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -104.256842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.256842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.908469 (E_RNA) where: Base-Base interactions energy: -67.637 where: short stacking energy: -21.192 Base-Backbone interact. energy: -0.484 local terms energy: -47.787611 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -6.837 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 11.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -228.096627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.096627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.146072 (E_RNA) where: Base-Base interactions energy: -142.164 where: short stacking energy: -60.159 Base-Backbone interact. energy: -0.047 local terms energy: -85.934936 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -237.461838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.461838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.904865 (E_RNA) where: Base-Base interactions energy: -157.182 where: short stacking energy: -69.819 Base-Backbone interact. energy: -0.388 local terms energy: -80.594296 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -211.175399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.175399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.534375 (E_RNA) where: Base-Base interactions energy: -135.269 where: short stacking energy: -50.595 Base-Backbone interact. energy: -0.198 local terms energy: -76.144557 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -158.892314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.892314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.832778 (E_RNA) where: Base-Base interactions energy: -102.128 where: short stacking energy: -36.011 Base-Backbone interact. energy: -0.786 local terms energy: -59.918092 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 3.940 (S_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: 48 Temperature: 1.157143 Total energy: -173.796062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.796062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.694427 (E_RNA) where: Base-Base interactions energy: -114.533 where: short stacking energy: -36.533 Base-Backbone interact. energy: -0.525 local terms energy: -62.407944 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -10.186 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -152.295430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.295430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.627333 (E_RNA) where: Base-Base interactions energy: -101.990 where: short stacking energy: -33.255 Base-Backbone interact. energy: -0.098 local terms energy: -52.146403 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -113.698899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.698899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.845913 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -29.485 Base-Backbone interact. energy: 0.214 local terms energy: -46.840328 where: bonds (distance) C4'-P energy: -5.471 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -71.328808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.328808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.931442 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -14.392 Base-Backbone interact. energy: 0.116 local terms energy: -41.906890 where: bonds (distance) C4'-P energy: -8.451 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 11.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -237.233384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.233384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.456921 (E_RNA) where: Base-Base interactions energy: -158.233 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.102 local terms energy: -79.122585 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -224.697898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.697898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.127900 (E_RNA) where: Base-Base interactions energy: -140.502 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.120 local terms energy: -85.011091 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -229.294373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.294373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.570624 (E_RNA) where: Base-Base interactions energy: -156.182 where: short stacking energy: -66.593 Base-Backbone interact. energy: -0.236 local terms energy: -77.569670 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -184.786654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.786654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.625509 (E_RNA) where: Base-Base interactions energy: -116.307 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.413 local terms energy: -68.905956 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -165.232085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.232085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.838529 (E_RNA) where: Base-Base interactions energy: -107.467 where: short stacking energy: -43.867 Base-Backbone interact. energy: 0.629 local terms energy: -61.001390 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -11.705 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -131.196196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.196196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.517224 (E_RNA) where: Base-Base interactions energy: -92.788 where: short stacking energy: -26.662 Base-Backbone interact. energy: 2.008 local terms energy: -44.737184 where: bonds (distance) C4'-P energy: -9.556 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: 0.509 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -145.534933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.534933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.070358 (E_RNA) where: Base-Base interactions energy: -97.057 where: short stacking energy: -38.974 Base-Backbone interact. energy: -0.380 local terms energy: -52.634206 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -55.867507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.867507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.935809 (E_RNA) where: Base-Base interactions energy: -24.947 where: short stacking energy: -8.100 Base-Backbone interact. energy: -0.370 local terms energy: -50.127137 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -0.087 Dist. restrs. and SS energy: 19.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -240.300556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.300556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.782772 (E_RNA) where: Base-Base interactions energy: -161.676 where: short stacking energy: -70.799 Base-Backbone interact. energy: -0.601 local terms energy: -78.505792 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -20.678 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -220.731127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.731127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.833629 (E_RNA) where: Base-Base interactions energy: -142.541 where: short stacking energy: -59.023 Base-Backbone interact. energy: -0.217 local terms energy: -78.622580 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 0.103 (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: 8 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -231.061552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.061552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.177569 (E_RNA) where: Base-Base interactions energy: -155.294 where: short stacking energy: -70.143 Base-Backbone interact. energy: 0.156 local terms energy: -78.547534 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -184.352417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.352417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.680586 (E_RNA) where: Base-Base interactions energy: -120.044 where: short stacking energy: -52.988 Base-Backbone interact. energy: -0.381 local terms energy: -66.255532 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -164.478549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.478549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.293370 (E_RNA) where: Base-Base interactions energy: -104.330 where: short stacking energy: -41.606 Base-Backbone interact. energy: -0.827 local terms energy: -62.136763 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -138.287727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.287727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.214454 (E_RNA) where: Base-Base interactions energy: -89.165 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.106 local terms energy: -53.943538 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -5.630 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 4.927 (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: 5 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -154.458353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.458353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.856227 (E_RNA) where: Base-Base interactions energy: -90.694 where: short stacking energy: -36.485 Base-Backbone interact. energy: -0.242 local terms energy: -66.920103 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -83.782296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.782296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.291827 (E_RNA) where: Base-Base interactions energy: -57.945 where: short stacking energy: -19.249 Base-Backbone interact. energy: 0.629 local terms energy: -41.139912 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -3.972 Dist. restrs. and SS energy: 14.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -233.376801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.376801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.011445 (E_RNA) where: Base-Base interactions energy: -152.853 where: short stacking energy: -68.545 Base-Backbone interact. energy: -0.213 local terms energy: -80.945568 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -230.644000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.644000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.985582 (E_RNA) where: Base-Base interactions energy: -154.229 where: short stacking energy: -67.273 Base-Backbone interact. energy: -0.205 local terms energy: -79.903758 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -19.265 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -211.138736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.138736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.737150 (E_RNA) where: Base-Base interactions energy: -135.022 where: short stacking energy: -53.824 Base-Backbone interact. energy: -0.173 local terms energy: -77.119608 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -170.606408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.606408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.190713 (E_RNA) where: Base-Base interactions energy: -110.137 where: short stacking energy: -46.824 Base-Backbone interact. energy: -0.589 local terms energy: -61.464817 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 1.584 (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: 4 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -179.616885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.616885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.703720 (E_RNA) where: Base-Base interactions energy: -115.997 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.305 local terms energy: -64.402391 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -156.748144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.748144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.992527 (E_RNA) where: Base-Base interactions energy: -104.034 where: short stacking energy: -45.757 Base-Backbone interact. energy: -0.255 local terms energy: -59.703575 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -12.361 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -168.507896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.507896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.091988 (E_RNA) where: Base-Base interactions energy: -106.112 where: short stacking energy: -39.793 Base-Backbone interact. energy: -0.269 local terms energy: -66.711403 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -7.107 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -95.712736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.712736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.071687 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -25.907 Base-Backbone interact. energy: -0.856 local terms energy: -51.019849 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -13.413 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 14.359 (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: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -234.045530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.045530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.296261 (E_RNA) where: Base-Base interactions energy: -157.226 where: short stacking energy: -70.015 Base-Backbone interact. energy: -0.065 local terms energy: -77.005402 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -234.499910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.499910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.679691 (E_RNA) where: Base-Base interactions energy: -154.611 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.207 local terms energy: -84.372305 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -183.509093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.509093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.457566 (E_RNA) where: Base-Base interactions energy: -118.623 where: short stacking energy: -43.072 Base-Backbone interact. energy: -0.418 local terms energy: -67.416691 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -204.743002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.743002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.121453 (E_RNA) where: Base-Base interactions energy: -135.025 where: short stacking energy: -52.650 Base-Backbone interact. energy: 1.381 local terms energy: -71.478016 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -156.440708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.440708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.787888 (E_RNA) where: Base-Base interactions energy: -109.671 where: short stacking energy: -31.927 Base-Backbone interact. energy: -0.198 local terms energy: -54.146237 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -147.695086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.695086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.908267 (E_RNA) where: Base-Base interactions energy: -95.812 where: short stacking energy: -41.787 Base-Backbone interact. energy: -0.849 local terms energy: -58.248123 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 7.213 (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: 52 Temperature: 1.285714 Total energy: -181.574271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.574271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.707799 (E_RNA) where: Base-Base interactions energy: -126.499 where: short stacking energy: -46.355 Base-Backbone interact. energy: -0.013 local terms energy: -56.195314 where: bonds (distance) C4'-P energy: -6.395 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -12.120 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -82.637249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.637249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.544732 (E_RNA) where: Base-Base interactions energy: -51.484 where: short stacking energy: -6.127 Base-Backbone interact. energy: 1.187 local terms energy: -42.247727 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -3.621 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: 3.705 Dist. restrs. and SS energy: 9.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -231.553905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.553905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.685873 (E_RNA) where: Base-Base interactions energy: -150.376 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.204 local terms energy: -81.105870 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -224.294581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.294581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.772547 (E_RNA) where: Base-Base interactions energy: -148.742 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.342 local terms energy: -77.400124 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -17.098 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -209.852980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.852980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.882834 (E_RNA) where: Base-Base interactions energy: -135.005 where: short stacking energy: -50.432 Base-Backbone interact. energy: -0.368 local terms energy: -78.509673 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 4.030 (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: 1 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -208.248173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.248173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.662906 (E_RNA) where: Base-Base interactions energy: -142.303 where: short stacking energy: -59.740 Base-Backbone interact. energy: -0.235 local terms energy: -66.531734 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -153.969511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.969511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.073039 (E_RNA) where: Base-Base interactions energy: -112.397 where: short stacking energy: -39.484 Base-Backbone interact. energy: -0.130 local terms energy: -50.748995 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -10.056 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -172.484957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.484957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.554073 (E_RNA) where: Base-Base interactions energy: -120.630 where: short stacking energy: -52.134 Base-Backbone interact. energy: 0.187 local terms energy: -54.110620 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 2.069 (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: 4 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -150.110000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.110000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.961025 (E_RNA) where: Base-Base interactions energy: -94.195 where: short stacking energy: -38.135 Base-Backbone interact. energy: -0.401 local terms energy: -57.365738 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -10.524 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -76.006441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.006441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.312833 (E_RNA) where: Base-Base interactions energy: -46.467 where: short stacking energy: -3.194 Base-Backbone interact. energy: 0.565 local terms energy: -43.000707 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -3.435 tors. eta vs tors. theta energy: 3.596 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -228.665421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.665421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.868457 (E_RNA) where: Base-Base interactions energy: -150.226 where: short stacking energy: -60.762 Base-Backbone interact. energy: -0.307 local terms energy: -81.413598 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -218.434464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.434464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.778615 (E_RNA) where: Base-Base interactions energy: -138.708 where: short stacking energy: -53.729 Base-Backbone interact. energy: -0.010 local terms energy: -80.061425 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -223.878407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.878407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.096649 (E_RNA) where: Base-Base interactions energy: -147.935 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.400 local terms energy: -75.760998 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -18.321 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: 7 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -182.642357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.642357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.766563 (E_RNA) where: Base-Base interactions energy: -125.820 where: short stacking energy: -53.318 Base-Backbone interact. energy: -0.397 local terms energy: -63.005943 where: bonds (distance) C4'-P energy: -7.594 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -177.860723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.860723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.798493 (E_RNA) where: Base-Base interactions energy: -114.339 where: short stacking energy: -42.907 Base-Backbone interact. energy: -0.005 local terms energy: -64.454749 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -13.897 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -144.552168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.552168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.151975 (E_RNA) where: Base-Base interactions energy: -102.966 where: short stacking energy: -41.416 Base-Backbone interact. energy: -0.132 local terms energy: -55.011225 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -146.320790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.320790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.570636 (E_RNA) where: Base-Base interactions energy: -91.575 where: short stacking energy: -35.500 Base-Backbone interact. energy: 4.671 local terms energy: -62.666680 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -10.022 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -82.548650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.548650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.265385 (E_RNA) where: Base-Base interactions energy: -50.961 where: short stacking energy: -15.863 Base-Backbone interact. energy: -0.458 local terms energy: -47.846547 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -7.496 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: 4.448 Dist. restrs. and SS energy: 16.717 (S_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: 55 Temperature: 0.900000 Total energy: -232.800804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.800804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.906781 (E_RNA) where: Base-Base interactions energy: -153.120 where: short stacking energy: -63.681 Base-Backbone interact. energy: 0.177 local terms energy: -80.913962 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -14.271 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -230.147311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.147311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.544532 (E_RNA) where: Base-Base interactions energy: -144.850 where: short stacking energy: -58.731 Base-Backbone interact. energy: -0.005 local terms energy: -86.013276 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.397 (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: 1 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -208.057614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.057614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.535030 (E_RNA) where: Base-Base interactions energy: -137.205 where: short stacking energy: -56.521 Base-Backbone interact. energy: -0.431 local terms energy: -70.899069 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -211.641708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.641708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.103647 (E_RNA) where: Base-Base interactions energy: -137.974 where: short stacking energy: -56.501 Base-Backbone interact. energy: -0.011 local terms energy: -74.118072 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -17.051 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: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -177.853336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.853336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.949760 (E_RNA) where: Base-Base interactions energy: -117.651 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.182 local terms energy: -63.116980 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -10.454 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -165.940745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.940745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.558523 (E_RNA) where: Base-Base interactions energy: -112.589 where: short stacking energy: -42.611 Base-Backbone interact. energy: -0.279 local terms energy: -59.290965 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -139.482601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.482601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.892914 (E_RNA) where: Base-Base interactions energy: -82.599 where: short stacking energy: -27.580 Base-Backbone interact. energy: -0.262 local terms energy: -59.031977 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -5.381 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -110.145917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.145917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.453163 (E_RNA) where: Base-Base interactions energy: -71.424 where: short stacking energy: -26.550 Base-Backbone interact. energy: -0.053 local terms energy: -42.975388 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -3.166 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -242.858543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.858543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.949382 (E_RNA) where: Base-Base interactions energy: -157.173 where: short stacking energy: -68.247 Base-Backbone interact. energy: 0.057 local terms energy: -85.832717 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -17.923 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: 3 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -228.444321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.444321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.772256 (E_RNA) where: Base-Base interactions energy: -156.589 where: short stacking energy: -75.627 Base-Backbone interact. energy: -0.006 local terms energy: -72.378168 where: bonds (distance) C4'-P energy: -10.595 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -220.520188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.520188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.673435 (E_RNA) where: Base-Base interactions energy: -141.861 where: short stacking energy: -58.841 Base-Backbone interact. energy: -0.002 local terms energy: -80.287279 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -213.072122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.072122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.401774 (E_RNA) where: Base-Base interactions energy: -139.331 where: short stacking energy: -58.253 Base-Backbone interact. energy: -0.436 local terms energy: -73.634466 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -163.942652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.942652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.357686 (E_RNA) where: Base-Base interactions energy: -103.085 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.275 local terms energy: -65.766671 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -156.582413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.582413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.339561 (E_RNA) where: Base-Base interactions energy: -93.389 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.429 local terms energy: -64.521886 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -163.625175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.625175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.391962 (E_RNA) where: Base-Base interactions energy: -107.396 where: short stacking energy: -43.081 Base-Backbone interact. energy: 1.505 local terms energy: -58.500777 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -12.119 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -127.207399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.207399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.651167 (E_RNA) where: Base-Base interactions energy: -74.738 where: short stacking energy: -24.326 Base-Backbone interact. energy: -0.535 local terms energy: -57.377949 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -233.390176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.434421 (E_RNA) where: Base-Base interactions energy: -155.990 where: short stacking energy: -64.963 Base-Backbone interact. energy: -0.314 local terms energy: -78.148834 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -227.840344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.840344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.058088 (E_RNA) where: Base-Base interactions energy: -152.206 where: short stacking energy: -58.820 Base-Backbone interact. energy: -0.001 local terms energy: -77.240229 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -216.598928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.598928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.176812 (E_RNA) where: Base-Base interactions energy: -146.486 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.091 local terms energy: -71.496212 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -208.117755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.117755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.578240 (E_RNA) where: Base-Base interactions energy: -136.620 where: short stacking energy: -50.319 Base-Backbone interact. energy: -0.342 local terms energy: -71.616288 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -163.075873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.075873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.684643 (E_RNA) where: Base-Base interactions energy: -106.075 where: short stacking energy: -37.200 Base-Backbone interact. energy: -0.208 local terms energy: -62.402444 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 5.609 (S_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: 57 Temperature: 1.221429 Total energy: -149.376145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.376145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.839580 (E_RNA) where: Base-Base interactions energy: -99.171 where: short stacking energy: -39.358 Base-Backbone interact. energy: -1.037 local terms energy: -52.631735 where: bonds (distance) C4'-P energy: -9.332 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -142.154221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.154221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.774080 (E_RNA) where: Base-Base interactions energy: -90.023 where: short stacking energy: -32.791 Base-Backbone interact. energy: -1.281 local terms energy: -52.470179 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -8.906 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -130.311697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.311697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.886739 (E_RNA) where: Base-Base interactions energy: -78.426 where: short stacking energy: -29.805 Base-Backbone interact. energy: -0.539 local terms energy: -57.922001 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -10.826 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 6.575 (S_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: 58 Temperature: 0.900000 Total energy: -238.896044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.896044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.911689 (E_RNA) where: Base-Base interactions energy: -156.382 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.258 local terms energy: -83.268745 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -15.329 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -241.370029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.370029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.538099 (E_RNA) where: Base-Base interactions energy: -155.494 where: short stacking energy: -67.790 Base-Backbone interact. energy: -0.099 local terms energy: -86.447941 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -220.987077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.987077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.145697 (E_RNA) where: Base-Base interactions energy: -149.428 where: short stacking energy: -62.296 Base-Backbone interact. energy: -0.468 local terms energy: -71.249267 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -16.113 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -203.040247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.040247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.186375 (E_RNA) where: Base-Base interactions energy: -130.744 where: short stacking energy: -46.375 Base-Backbone interact. energy: -0.105 local terms energy: -75.433643 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -149.252949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.252949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.786477 (E_RNA) where: Base-Base interactions energy: -93.771 where: short stacking energy: -36.397 Base-Backbone interact. energy: 0.586 local terms energy: -62.127095 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 5.534 (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: 7 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -157.417388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.417388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.406369 (E_RNA) where: Base-Base interactions energy: -106.372 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.230 local terms energy: -54.804154 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 3.989 (S_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: 58 Temperature: 1.285714 Total energy: -124.526212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.526212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.938578 (E_RNA) where: Base-Base interactions energy: -83.969 where: short stacking energy: -32.228 Base-Backbone interact. energy: -0.936 local terms energy: -52.033532 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -12.140 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 12.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -166.017741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.017741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.457148 (E_RNA) where: Base-Base interactions energy: -110.281 where: short stacking energy: -43.418 Base-Backbone interact. energy: -0.451 local terms energy: -57.725242 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -8.155 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: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -223.026780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.026780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.233068 (E_RNA) where: Base-Base interactions energy: -151.372 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.156 local terms energy: -71.760498 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -235.496451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.496451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.104843 (E_RNA) where: Base-Base interactions energy: -160.333 where: short stacking energy: -79.355 Base-Backbone interact. energy: -0.362 local terms energy: -77.428624 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -21.453 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -220.468617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.468617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.652821 (E_RNA) where: Base-Base interactions energy: -143.485 where: short stacking energy: -61.078 Base-Backbone interact. energy: -0.169 local terms energy: -76.998901 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -173.483543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.483543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.893795 (E_RNA) where: Base-Base interactions energy: -114.365 where: short stacking energy: -41.145 Base-Backbone interact. energy: -1.085 local terms energy: -61.444013 where: bonds (distance) C4'-P energy: -8.610 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -12.662 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -194.484573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.484573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.638518 (E_RNA) where: Base-Base interactions energy: -125.479 where: short stacking energy: -56.166 Base-Backbone interact. energy: -0.145 local terms energy: -70.014364 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -13.963 Dist. restrs. and SS energy: 1.154 (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: 7 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -163.860144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.860144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.399597 (E_RNA) where: Base-Base interactions energy: -103.154 where: short stacking energy: -35.170 Base-Backbone interact. energy: -0.286 local terms energy: -64.959955 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -137.628119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.628119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.310636 (E_RNA) where: Base-Base interactions energy: -86.051 where: short stacking energy: -31.321 Base-Backbone interact. energy: -0.812 local terms energy: -52.447244 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 1.683 (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: 59 Temperature: 1.350000 Total energy: -156.063359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.063359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.793278 (E_RNA) where: Base-Base interactions energy: -107.447 where: short stacking energy: -43.560 Base-Backbone interact. energy: 2.115 local terms energy: -53.461554 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -6.673 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: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -254.264335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.264335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.182449 (E_RNA) where: Base-Base interactions energy: -163.982 where: short stacking energy: -78.377 Base-Backbone interact. energy: -0.226 local terms energy: -91.639875 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -216.995776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.995776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.249766 (E_RNA) where: Base-Base interactions energy: -142.618 where: short stacking energy: -55.834 Base-Backbone interact. energy: -0.173 local terms energy: -75.756590 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -209.911084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.911084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.147684 (E_RNA) where: Base-Base interactions energy: -137.953 where: short stacking energy: -58.069 Base-Backbone interact. energy: -0.241 local terms energy: -71.953789 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -184.135310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.135310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.410144 (E_RNA) where: Base-Base interactions energy: -121.253 where: short stacking energy: -53.367 Base-Backbone interact. energy: -0.154 local terms energy: -66.960252 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -201.070314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.070314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.846712 (E_RNA) where: Base-Base interactions energy: -133.222 where: short stacking energy: -53.573 Base-Backbone interact. energy: -0.121 local terms energy: -68.654252 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -166.897285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.897285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.700011 (E_RNA) where: Base-Base interactions energy: -117.307 where: short stacking energy: -36.830 Base-Backbone interact. energy: -0.316 local terms energy: -53.077301 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -11.340 flat angles C4'-P-C4' energy: -6.559 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -11.537 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: 60 Temperature: 1.285714 Total energy: -143.219540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.219540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.053645 (E_RNA) where: Base-Base interactions energy: -94.781 where: short stacking energy: -37.967 Base-Backbone interact. energy: -0.601 local terms energy: -54.671300 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -125.317522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.317522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.276782 (E_RNA) where: Base-Base interactions energy: -70.578 where: short stacking energy: -23.633 Base-Backbone interact. energy: -0.237 local terms energy: -58.461226 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -248.571019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.571019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.598157 (E_RNA) where: Base-Base interactions energy: -164.936 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.273 local terms energy: -83.763443 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -22.770 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -224.331341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.331341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.545025 (E_RNA) where: Base-Base interactions energy: -149.890 where: short stacking energy: -63.716 Base-Backbone interact. energy: -0.263 local terms energy: -74.392303 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -223.229143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.229143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.725768 (E_RNA) where: Base-Base interactions energy: -145.734 where: short stacking energy: -60.978 Base-Backbone interact. energy: 0.143 local terms energy: -78.262772 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -203.985734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.985734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.246432 (E_RNA) where: Base-Base interactions energy: -132.294 where: short stacking energy: -52.688 Base-Backbone interact. energy: -0.113 local terms energy: -71.839648 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -176.720945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.720945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.315330 (E_RNA) where: Base-Base interactions energy: -103.089 where: short stacking energy: -40.712 Base-Backbone interact. energy: -0.168 local terms energy: -77.378658 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -168.447581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.447581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.406730 (E_RNA) where: Base-Base interactions energy: -109.290 where: short stacking energy: -50.702 Base-Backbone interact. energy: 0.372 local terms energy: -63.489515 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -135.982078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.982078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.088040 (E_RNA) where: Base-Base interactions energy: -72.356 where: short stacking energy: -34.864 Base-Backbone interact. energy: -0.450 local terms energy: -68.281913 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 5.106 (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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -120.338638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.338638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.427976 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -23.713 Base-Backbone interact. energy: -0.752 local terms energy: -45.316450 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -263.664014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.664014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.664014 (E_RNA) where: Base-Base interactions energy: -168.706 where: short stacking energy: -81.074 Base-Backbone interact. energy: -0.074 local terms energy: -95.612145 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -25.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -226.603538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.603538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.754627 (E_RNA) where: Base-Base interactions energy: -149.144 where: short stacking energy: -62.070 Base-Backbone interact. energy: -0.342 local terms energy: -77.268993 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -222.874660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.874660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.385675 (E_RNA) where: Base-Base interactions energy: -145.285 where: short stacking energy: -56.794 Base-Backbone interact. energy: -0.449 local terms energy: -78.447106 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -204.112353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.112353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.604927 (E_RNA) where: Base-Base interactions energy: -134.342 where: short stacking energy: -47.690 Base-Backbone interact. energy: -0.017 local terms energy: -70.372893 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -155.330613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.330613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.931131 (E_RNA) where: Base-Base interactions energy: -95.855 where: short stacking energy: -46.251 Base-Backbone interact. energy: -0.464 local terms energy: -62.611457 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -12.467 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -12.559 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -164.852911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.852911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.822548 (E_RNA) where: Base-Base interactions energy: -113.565 where: short stacking energy: -39.004 Base-Backbone interact. energy: -0.387 local terms energy: -53.910878 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -8.437 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -144.407923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.407923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.217116 (E_RNA) where: Base-Base interactions energy: -99.563 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.477 local terms energy: -49.176539 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -107.744475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.744475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.159547 (E_RNA) where: Base-Base interactions energy: -75.886 where: short stacking energy: -33.732 Base-Backbone interact. energy: 4.316 local terms energy: -44.589680 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -254.343856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.343856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.397908 (E_RNA) where: Base-Base interactions energy: -173.160 where: short stacking energy: -83.190 Base-Backbone interact. energy: -0.232 local terms energy: -81.399501 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -231.676145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.676145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.340146 (E_RNA) where: Base-Base interactions energy: -156.956 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.449 local terms energy: -74.935284 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -19.404 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -205.389535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.389535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.887862 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -57.456 Base-Backbone interact. energy: -0.861 local terms energy: -61.948155 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -10.747 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -204.197836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.197836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.882390 (E_RNA) where: Base-Base interactions energy: -128.630 where: short stacking energy: -53.710 Base-Backbone interact. energy: -1.224 local terms energy: -78.332607 where: bonds (distance) C4'-P energy: -9.110 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -18.285 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -172.297531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.297531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.333601 (E_RNA) where: Base-Base interactions energy: -103.944 where: short stacking energy: -43.809 Base-Backbone interact. energy: -0.521 local terms energy: -72.868117 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -11.565 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -174.980286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.980286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.783812 (E_RNA) where: Base-Base interactions energy: -114.829 where: short stacking energy: -46.128 Base-Backbone interact. energy: -0.101 local terms energy: -64.391111 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -12.212 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -143.670073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.670073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.915318 (E_RNA) where: Base-Base interactions energy: -87.299 where: short stacking energy: -33.567 Base-Backbone interact. energy: -0.531 local terms energy: -61.085948 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -83.916687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.916687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.745278 (E_RNA) where: Base-Base interactions energy: -39.578 where: short stacking energy: -19.460 Base-Backbone interact. energy: -0.605 local terms energy: -52.562602 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -246.040382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.040382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.107091 (E_RNA) where: Base-Base interactions energy: -161.582 where: short stacking energy: -71.039 Base-Backbone interact. energy: -0.117 local terms energy: -86.115213 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -218.572060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.572060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767293 (E_RNA) where: Base-Base interactions energy: -141.681 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.229 local terms energy: -76.856729 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -20.164 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: 64 Temperature: 1.028571 Total energy: -224.774245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.774245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.130665 (E_RNA) where: Base-Base interactions energy: -143.415 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.314 local terms energy: -83.401467 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -204.159514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.159514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.855925 (E_RNA) where: Base-Base interactions energy: -145.309 where: short stacking energy: -50.311 Base-Backbone interact. energy: 0.381 local terms energy: -59.927920 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -11.604 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -10.919 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: 7 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -175.151824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.151824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.655648 (E_RNA) where: Base-Base interactions energy: -106.227 where: short stacking energy: -40.670 Base-Backbone interact. energy: -0.382 local terms energy: -73.046752 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 4.504 (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: 5 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -166.079597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.079597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.340984 (E_RNA) where: Base-Base interactions energy: -104.660 where: short stacking energy: -47.168 Base-Backbone interact. energy: -0.418 local terms energy: -63.263778 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -138.642407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.962230 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -38.679 Base-Backbone interact. energy: -0.612 local terms energy: -43.236619 where: bonds (distance) C4'-P energy: -4.896 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -5.645 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -5.736 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -99.672204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.672204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.409590 (E_RNA) where: Base-Base interactions energy: -61.026 where: short stacking energy: -19.334 Base-Backbone interact. energy: -0.447 local terms energy: -45.936956 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -8.669 flat angles P-C4'-P energy: -1.653 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -238.395707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.395707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.873971 (E_RNA) where: Base-Base interactions energy: -159.059 where: short stacking energy: -69.804 Base-Backbone interact. energy: -0.071 local terms energy: -81.847863 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -215.919314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.919314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.224189 (E_RNA) where: Base-Base interactions energy: -139.621 where: short stacking energy: -57.364 Base-Backbone interact. energy: -0.004 local terms energy: -78.599943 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -17.223 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -217.661989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.661989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.952742 (E_RNA) where: Base-Base interactions energy: -144.998 where: short stacking energy: -62.979 Base-Backbone interact. energy: -0.303 local terms energy: -73.766738 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -220.650206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.650206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.685481 (E_RNA) where: Base-Base interactions energy: -143.422 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.178 local terms energy: -77.450877 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -166.214315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.214315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.837270 (E_RNA) where: Base-Base interactions energy: -110.396 where: short stacking energy: -44.081 Base-Backbone interact. energy: -0.488 local terms energy: -58.953721 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -11.642 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 3.623 (S_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: 65 Temperature: 1.221429 Total energy: -166.441841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.441841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.530687 (E_RNA) where: Base-Base interactions energy: -106.225 where: short stacking energy: -42.465 Base-Backbone interact. energy: -0.337 local terms energy: -64.968672 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -8.306 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -115.452323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.452323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.464996 (E_RNA) where: Base-Base interactions energy: -71.553 where: short stacking energy: -28.525 Base-Backbone interact. energy: 0.020 local terms energy: -52.932113 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -1.268 Dist. restrs. and SS energy: 9.013 (S_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: 65 Temperature: 1.350000 Total energy: -86.570421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.570421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.672532 (E_RNA) where: Base-Base interactions energy: -57.183 where: short stacking energy: -21.614 Base-Backbone interact. energy: 0.756 local terms energy: -41.245291 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -4.673 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -0.914 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -223.325278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.325278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.987722 (E_RNA) where: Base-Base interactions energy: -138.902 where: short stacking energy: -56.028 Base-Backbone interact. energy: -0.179 local terms energy: -85.906992 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -16.787 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: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -233.183064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.183064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.350275 (E_RNA) where: Base-Base interactions energy: -155.633 where: short stacking energy: -73.026 Base-Backbone interact. energy: -0.181 local terms energy: -77.536264 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -17.536 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: 66 Temperature: 1.028571 Total energy: -210.223526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.223526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.490898 (E_RNA) where: Base-Base interactions energy: -139.789 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.420 local terms energy: -70.281464 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -11.268 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: 8 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -220.343159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.343159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.711437 (E_RNA) where: Base-Base interactions energy: -137.517 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.278 local terms energy: -84.065178 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -152.856469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.856469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.842814 (E_RNA) where: Base-Base interactions energy: -97.988 where: short stacking energy: -25.612 Base-Backbone interact. energy: -0.583 local terms energy: -56.271658 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -4.841 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -169.368043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.368043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.718023 (E_RNA) where: Base-Base interactions energy: -121.849 where: short stacking energy: -48.776 Base-Backbone interact. energy: 0.133 local terms energy: -51.001709 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -9.174 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -108.126420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.126420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.542437 (E_RNA) where: Base-Base interactions energy: -64.060 where: short stacking energy: -28.576 Base-Backbone interact. energy: -1.164 local terms energy: -54.317800 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -9.224 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -97.371053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.371053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.741945 (E_RNA) where: Base-Base interactions energy: -62.385 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.643 local terms energy: -46.021122 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -4.493 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -233.730359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.730359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.483979 (E_RNA) where: Base-Base interactions energy: -150.382 where: short stacking energy: -59.538 Base-Backbone interact. energy: -0.124 local terms energy: -83.977884 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -17.870 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: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -240.928244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.928244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.211075 (E_RNA) where: Base-Base interactions energy: -159.734 where: short stacking energy: -69.219 Base-Backbone interact. energy: -0.170 local terms energy: -82.088048 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -208.387037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.387037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.578686 (E_RNA) where: Base-Base interactions energy: -126.455 where: short stacking energy: -50.422 Base-Backbone interact. energy: -0.426 local terms energy: -81.697992 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -15.358 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: 67 Temperature: 1.092857 Total energy: -160.044005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.044005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.156937 (E_RNA) where: Base-Base interactions energy: -99.751 where: short stacking energy: -33.062 Base-Backbone interact. energy: -0.282 local terms energy: -62.124578 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -214.962698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.962698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.634100 (E_RNA) where: Base-Base interactions energy: -145.508 where: short stacking energy: -64.778 Base-Backbone interact. energy: -0.310 local terms energy: -71.083797 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -174.108838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.108838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.447978 (E_RNA) where: Base-Base interactions energy: -111.113 where: short stacking energy: -41.194 Base-Backbone interact. energy: -0.109 local terms energy: -67.568683 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -132.652452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.652452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.280559 (E_RNA) where: Base-Base interactions energy: -86.196 where: short stacking energy: -26.422 Base-Backbone interact. energy: -2.208 local terms energy: -52.876437 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -10.557 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -88.050274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.050274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.477376 (E_RNA) where: Base-Base interactions energy: -55.533 where: short stacking energy: -23.504 Base-Backbone interact. energy: 0.483 local terms energy: -43.101463 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -11.938 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -3.851 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -244.360780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.360780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.592859 (E_RNA) where: Base-Base interactions energy: -160.333 where: short stacking energy: -73.505 Base-Backbone interact. energy: -0.172 local terms energy: -85.225391 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -229.883439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.883439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.025195 (E_RNA) where: Base-Base interactions energy: -149.107 where: short stacking energy: -67.601 Base-Backbone interact. energy: -0.212 local terms energy: -81.230993 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -19.646 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -172.490614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.490614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.678466 (E_RNA) where: Base-Base interactions energy: -112.056 where: short stacking energy: -43.492 Base-Backbone interact. energy: 0.263 local terms energy: -63.885420 where: bonds (distance) C4'-P energy: -8.700 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -206.623332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.623332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.249492 (E_RNA) where: Base-Base interactions energy: -133.881 where: short stacking energy: -48.768 Base-Backbone interact. energy: -0.396 local terms energy: -73.212603 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -217.974781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.974781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.178950 (E_RNA) where: Base-Base interactions energy: -138.440 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.378 local terms energy: -79.688629 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -173.739529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.739529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.921605 (E_RNA) where: Base-Base interactions energy: -121.811 where: short stacking energy: -43.973 Base-Backbone interact. energy: 0.294 local terms energy: -56.589965 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -10.418 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -144.203863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.203863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.275660 (E_RNA) where: Base-Base interactions energy: -92.873 where: short stacking energy: -24.217 Base-Backbone interact. energy: 0.470 local terms energy: -56.872184 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -4.268 tors. eta vs tors. theta energy: -7.869 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -111.855017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.855017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.088002 (E_RNA) where: Base-Base interactions energy: -68.326 where: short stacking energy: -16.344 Base-Backbone interact. energy: 0.849 local terms energy: -51.611224 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -0.604 Dist. restrs. and SS energy: 7.233 (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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -239.565127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.565127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.860883 (E_RNA) where: Base-Base interactions energy: -164.281 where: short stacking energy: -71.213 Base-Backbone interact. energy: -0.326 local terms energy: -75.866157 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -220.458903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.458903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.561610 (E_RNA) where: Base-Base interactions energy: -143.590 where: short stacking energy: -62.836 Base-Backbone interact. energy: -0.090 local terms energy: -77.189414 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -158.760339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.760339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.605068 (E_RNA) where: Base-Base interactions energy: -110.290 where: short stacking energy: -44.334 Base-Backbone interact. energy: -0.065 local terms energy: -51.250437 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 2.845 (S_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: 69 Temperature: 1.092857 Total energy: -225.294328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.294328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.419051 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -65.385 Base-Backbone interact. energy: 0.125 local terms energy: -78.629290 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -209.562466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.562466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.954055 (E_RNA) where: Base-Base interactions energy: -134.335 where: short stacking energy: -54.178 Base-Backbone interact. energy: -0.190 local terms energy: -75.429540 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -14.588 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: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -168.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.282320 (E_RNA) where: Base-Base interactions energy: -107.436 where: short stacking energy: -43.670 Base-Backbone interact. energy: -0.342 local terms energy: -64.687322 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -112.416516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.416516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.916920 (E_RNA) where: Base-Base interactions energy: -71.322 where: short stacking energy: -22.895 Base-Backbone interact. energy: -1.288 local terms energy: -43.306780 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -9.157 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -110.271883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.271883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.957788 (E_RNA) where: Base-Base interactions energy: -61.431 where: short stacking energy: -24.741 Base-Backbone interact. energy: -0.052 local terms energy: -56.759400 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 7.686 (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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -227.090512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.090512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.653762 (E_RNA) where: Base-Base interactions energy: -151.027 where: short stacking energy: -65.926 Base-Backbone interact. energy: -0.059 local terms energy: -76.567761 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -18.189 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -244.962182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.962182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.598981 (E_RNA) where: Base-Base interactions energy: -162.987 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.136 local terms energy: -83.755353 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -225.690325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.690325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.109643 (E_RNA) where: Base-Base interactions energy: -150.565 where: short stacking energy: -67.440 Base-Backbone interact. energy: -0.364 local terms energy: -75.472161 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -170.156589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.156589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.761163 (E_RNA) where: Base-Base interactions energy: -115.552 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.191 local terms energy: -58.017890 where: bonds (distance) C4'-P energy: -10.215 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -8.760 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -195.731850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.731850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.796746 (E_RNA) where: Base-Base interactions energy: -131.633 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.483 local terms energy: -63.680911 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -3.562 tors. eta vs tors. theta energy: -13.282 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -171.486418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.486418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.806355 (E_RNA) where: Base-Base interactions energy: -108.888 where: short stacking energy: -31.521 Base-Backbone interact. energy: -0.443 local terms energy: -65.475675 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -9.688 Dist. restrs. and SS energy: 3.320 (S_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: 70 Temperature: 1.285714 Total energy: -85.467839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.467839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.283334 (E_RNA) where: Base-Base interactions energy: -57.581 where: short stacking energy: -16.399 Base-Backbone interact. energy: -0.410 local terms energy: -41.291773 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: 5.151 Dist. restrs. and SS energy: 13.815 (S_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: 70 Temperature: 1.350000 Total energy: -93.757985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.757985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.063072 (E_RNA) where: Base-Base interactions energy: -49.204 where: short stacking energy: -22.937 Base-Backbone interact. energy: 0.262 local terms energy: -51.121657 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -2.975 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -226.590169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.590169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.789910 (E_RNA) where: Base-Base interactions energy: -151.411 where: short stacking energy: -63.033 Base-Backbone interact. energy: 0.555 local terms energy: -75.933531 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -225.656018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.656018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.559735 (E_RNA) where: Base-Base interactions energy: -148.008 where: short stacking energy: -64.264 Base-Backbone interact. energy: -0.261 local terms energy: -78.291063 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -19.780 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -246.371554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.371554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.394679 (E_RNA) where: Base-Base interactions energy: -164.440 where: short stacking energy: -76.968 Base-Backbone interact. energy: -0.091 local terms energy: -83.488418 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -194.267941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.267941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.436730 (E_RNA) where: Base-Base interactions energy: -129.979 where: short stacking energy: -48.928 Base-Backbone interact. energy: 0.466 local terms energy: -65.708863 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -12.566 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -178.386247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.386247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.281945 (E_RNA) where: Base-Base interactions energy: -111.774 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.243 local terms energy: -69.265601 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -167.589451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.589451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.938867 (E_RNA) where: Base-Base interactions energy: -108.078 where: short stacking energy: -31.532 Base-Backbone interact. energy: -0.588 local terms energy: -63.272291 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -83.352109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.352109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.895771 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -12.370 Base-Backbone interact. energy: -0.516 local terms energy: -43.843802 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -6.014 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: 6.585 Dist. restrs. and SS energy: 11.544 (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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -124.134076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.134076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.187452 (E_RNA) where: Base-Base interactions energy: -72.840 where: short stacking energy: -34.802 Base-Backbone interact. energy: -0.794 local terms energy: -60.553645 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -241.904055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.904055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.568294 (E_RNA) where: Base-Base interactions energy: -155.351 where: short stacking energy: -72.923 Base-Backbone interact. energy: -0.648 local terms energy: -86.568863 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -234.470378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.470378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.696494 (E_RNA) where: Base-Base interactions energy: -147.316 where: short stacking energy: -58.953 Base-Backbone interact. energy: -0.130 local terms energy: -87.250526 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -20.779 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: 3 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -238.361488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.361488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.672162 (E_RNA) where: Base-Base interactions energy: -155.453 where: short stacking energy: -70.389 Base-Backbone interact. energy: -0.240 local terms energy: -84.622388 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -23.531 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -207.558310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.558310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.943882 (E_RNA) where: Base-Base interactions energy: -137.561 where: short stacking energy: -54.802 Base-Backbone interact. energy: -0.158 local terms energy: -70.225583 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -165.356717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.356717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.655291 (E_RNA) where: Base-Base interactions energy: -111.778 where: short stacking energy: -41.440 Base-Backbone interact. energy: -0.903 local terms energy: -54.974288 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -0.460 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: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -173.809355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.809355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.825690 (E_RNA) where: Base-Base interactions energy: -110.419 where: short stacking energy: -47.631 Base-Backbone interact. energy: -0.254 local terms energy: -66.152153 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -148.031437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.031437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.376233 (E_RNA) where: Base-Base interactions energy: -108.386 where: short stacking energy: -47.142 Base-Backbone interact. energy: -0.288 local terms energy: -42.702524 where: bonds (distance) C4'-P energy: -6.373 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -6.301 flat angles P-C4'-P energy: -3.513 tors. eta vs tors. theta energy: -13.752 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -81.758236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.758236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.480086 (E_RNA) where: Base-Base interactions energy: -49.753 where: short stacking energy: -26.869 Base-Backbone interact. energy: 0.317 local terms energy: -45.044218 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 12.722 (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: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -239.768340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.768340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.886726 (E_RNA) where: Base-Base interactions energy: -155.908 where: short stacking energy: -68.419 Base-Backbone interact. energy: -0.320 local terms energy: -83.658586 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -246.476946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.476946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.532961 (E_RNA) where: Base-Base interactions energy: -165.167 where: short stacking energy: -79.616 Base-Backbone interact. energy: -0.194 local terms energy: -82.733937 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -210.548020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.548020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.723440 (E_RNA) where: Base-Base interactions energy: -139.684 where: short stacking energy: -56.902 Base-Backbone interact. energy: -0.074 local terms energy: -71.966055 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -10.586 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -201.498414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.498414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.684991 (E_RNA) where: Base-Base interactions energy: -130.018 where: short stacking energy: -51.053 Base-Backbone interact. energy: -0.050 local terms energy: -71.617288 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -14.404 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: 7 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -167.824481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.824481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.479430 (E_RNA) where: Base-Base interactions energy: -109.797 where: short stacking energy: -39.408 Base-Backbone interact. energy: -0.498 local terms energy: -60.819724 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 2.655 (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: 5 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -162.893820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.893820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.302912 (E_RNA) where: Base-Base interactions energy: -115.646 where: short stacking energy: -45.399 Base-Backbone interact. energy: -0.134 local terms energy: -50.904083 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -4.580 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -136.888531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.888531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.660811 (E_RNA) where: Base-Base interactions energy: -91.626 where: short stacking energy: -32.428 Base-Backbone interact. energy: -0.507 local terms energy: -51.528099 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 6.772 (S_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: 73 Temperature: 1.350000 Total energy: -88.366873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.366873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.203187 (E_RNA) where: Base-Base interactions energy: -51.569 where: short stacking energy: -22.595 Base-Backbone interact. energy: -0.276 local terms energy: -44.357924 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -7.168 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: 4.858 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -250.632783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.632783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.916692 (E_RNA) where: Base-Base interactions energy: -165.550 where: short stacking energy: -80.888 Base-Backbone interact. energy: -0.194 local terms energy: -85.216353 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -24.543 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -216.509220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.509220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.921538 (E_RNA) where: Base-Base interactions energy: -131.913 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.023 local terms energy: -85.936893 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -204.445059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.445059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.874296 (E_RNA) where: Base-Base interactions energy: -129.092 where: short stacking energy: -53.074 Base-Backbone interact. energy: -0.225 local terms energy: -75.557651 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -211.950610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.950610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.311726 (E_RNA) where: Base-Base interactions energy: -144.435 where: short stacking energy: -59.639 Base-Backbone interact. energy: -0.233 local terms energy: -67.643306 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -174.580448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.580448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.127666 (E_RNA) where: Base-Base interactions energy: -112.779 where: short stacking energy: -41.995 Base-Backbone interact. energy: -0.579 local terms energy: -65.167288 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -175.418509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.418509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.598847 (E_RNA) where: Base-Base interactions energy: -118.384 where: short stacking energy: -53.579 Base-Backbone interact. energy: -0.224 local terms energy: -63.001868 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -11.101 Dist. restrs. and SS energy: 5.180 (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: 2 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -95.433270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.433270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.234792 (E_RNA) where: Base-Base interactions energy: -54.601 where: short stacking energy: -13.325 Base-Backbone interact. energy: -0.760 local terms energy: -48.873998 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -93.627049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.627049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.516361 (E_RNA) where: Base-Base interactions energy: -57.005 where: short stacking energy: -12.822 Base-Backbone interact. energy: -0.266 local terms energy: -46.136342 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -244.409185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.409185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.867450 (E_RNA) where: Base-Base interactions energy: -157.838 where: short stacking energy: -71.698 Base-Backbone interact. energy: -0.132 local terms energy: -86.897780 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -217.653448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.653448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.024359 (E_RNA) where: Base-Base interactions energy: -141.363 where: short stacking energy: -63.963 Base-Backbone interact. energy: -0.226 local terms energy: -76.790174 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -219.843575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.843575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.136202 (E_RNA) where: Base-Base interactions energy: -140.021 where: short stacking energy: -52.389 Base-Backbone interact. energy: 0.090 local terms energy: -80.256781 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -17.308 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -215.675635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.675635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.849629 (E_RNA) where: Base-Base interactions energy: -139.189 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.048 local terms energy: -76.612138 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -163.591417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.591417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.010771 (E_RNA) where: Base-Base interactions energy: -102.010 where: short stacking energy: -42.229 Base-Backbone interact. energy: -0.309 local terms energy: -67.826438 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -158.321414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.321414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.813858 (E_RNA) where: Base-Base interactions energy: -102.569 where: short stacking energy: -44.961 Base-Backbone interact. energy: 2.488 local terms energy: -64.387020 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.655 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -124.486852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.486852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.020994 (E_RNA) where: Base-Base interactions energy: -67.841 where: short stacking energy: -34.513 Base-Backbone interact. energy: -0.397 local terms energy: -64.782698 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 8.534 (S_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: 75 Temperature: 1.350000 Total energy: -77.948215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.948215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.845438 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -11.055 Base-Backbone interact. energy: -0.315 local terms energy: -41.490409 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -11.604 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: 3.475 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -250.223731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.223731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.575289 (E_RNA) where: Base-Base interactions energy: -164.948 where: short stacking energy: -77.839 Base-Backbone interact. energy: -0.127 local terms energy: -86.549827 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -211.549680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.549680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.700979 (E_RNA) where: Base-Base interactions energy: -138.478 where: short stacking energy: -54.961 Base-Backbone interact. energy: -0.306 local terms energy: -73.000954 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -224.819808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.819808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.282944 (E_RNA) where: Base-Base interactions energy: -147.130 where: short stacking energy: -65.936 Base-Backbone interact. energy: -0.157 local terms energy: -79.778184 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -22.529 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -209.665963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.665963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.963861 (E_RNA) where: Base-Base interactions energy: -142.557 where: short stacking energy: -61.637 Base-Backbone interact. energy: -0.028 local terms energy: -67.379041 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -16.547 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: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -177.270464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.270464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.919532 (E_RNA) where: Base-Base interactions energy: -119.596 where: short stacking energy: -48.008 Base-Backbone interact. energy: -0.206 local terms energy: -60.890343 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -162.216523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.216523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.836360 (E_RNA) where: Base-Base interactions energy: -118.702 where: short stacking energy: -43.595 Base-Backbone interact. energy: -0.186 local terms energy: -47.948602 where: bonds (distance) C4'-P energy: -2.979 bonds (distance) P-C4' energy: -11.638 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -135.384959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.384959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.184656 (E_RNA) where: Base-Base interactions energy: -78.284 where: short stacking energy: -38.405 Base-Backbone interact. energy: 0.925 local terms energy: -65.825898 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 7.800 (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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -76.782850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.782850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.234915 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -20.467 Base-Backbone interact. energy: 1.642 local terms energy: -36.775167 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -10.270 flat angles P-C4'-P energy: -2.534 tors. eta vs tors. theta energy: 2.780 Dist. restrs. and SS energy: 14.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -248.448545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.448545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.961864 (E_RNA) where: Base-Base interactions energy: -169.388 where: short stacking energy: -78.567 Base-Backbone interact. energy: -0.144 local terms energy: -81.591836 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -221.945345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.945345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.065725 (E_RNA) where: Base-Base interactions energy: -146.654 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.098 local terms energy: -76.795259 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -18.747 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -203.437047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.437047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.614055 (E_RNA) where: Base-Base interactions energy: -128.570 where: short stacking energy: -54.852 Base-Backbone interact. energy: -0.281 local terms energy: -75.762448 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -188.881267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.881267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.057722 (E_RNA) where: Base-Base interactions energy: -129.159 where: short stacking energy: -52.260 Base-Backbone interact. energy: 1.598 local terms energy: -64.496999 where: bonds (distance) C4'-P energy: -10.594 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -204.102699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.102699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.579037 (E_RNA) where: Base-Base interactions energy: -132.721 where: short stacking energy: -54.201 Base-Backbone interact. energy: -0.299 local terms energy: -71.558571 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -15.193 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -184.284949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.284949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.257202 (E_RNA) where: Base-Base interactions energy: -118.408 where: short stacking energy: -47.658 Base-Backbone interact. energy: -0.620 local terms energy: -69.991307 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -130.085205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.085205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.776921 (E_RNA) where: Base-Base interactions energy: -84.604 where: short stacking energy: -36.498 Base-Backbone interact. energy: -0.123 local terms energy: -49.063970 where: bonds (distance) C4'-P energy: -9.173 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 3.692 (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: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -80.959850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.959850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.132470 (E_RNA) where: Base-Base interactions energy: -36.952 where: short stacking energy: -9.892 Base-Backbone interact. energy: -0.959 local terms energy: -51.221208 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: 1.913 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -245.355077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.355077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.098428 (E_RNA) where: Base-Base interactions energy: -161.822 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.274 local terms energy: -84.002730 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -21.808 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -237.915538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.915538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.229208 (E_RNA) where: Base-Base interactions energy: -156.867 where: short stacking energy: -71.280 Base-Backbone interact. energy: -0.102 local terms energy: -81.788464 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -197.316045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.316045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.886843 (E_RNA) where: Base-Base interactions energy: -127.513 where: short stacking energy: -58.772 Base-Backbone interact. energy: -0.232 local terms energy: -73.947275 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -212.513701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.513701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.585544 (E_RNA) where: Base-Base interactions energy: -141.762 where: short stacking energy: -53.936 Base-Backbone interact. energy: -0.314 local terms energy: -70.509471 where: bonds (distance) C4'-P energy: -7.636 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -196.710027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.710027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.031026 (E_RNA) where: Base-Base interactions energy: -132.772 where: short stacking energy: -54.787 Base-Backbone interact. energy: -0.361 local terms energy: -63.898663 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -12.239 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: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -168.228744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.228744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.370141 (E_RNA) where: Base-Base interactions energy: -106.173 where: short stacking energy: -32.592 Base-Backbone interact. energy: -0.525 local terms energy: -67.227787 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -133.263433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.263433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.431269 (E_RNA) where: Base-Base interactions energy: -84.417 where: short stacking energy: -37.841 Base-Backbone interact. energy: -0.127 local terms energy: -55.886569 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -75.504041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.504041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.470722 (E_RNA) where: Base-Base interactions energy: -35.230 where: short stacking energy: -7.445 Base-Backbone interact. energy: -0.358 local terms energy: -49.882989 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -12.856 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: 0.802 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -252.549114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.549114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.053497 (E_RNA) where: Base-Base interactions energy: -163.014 where: short stacking energy: -74.886 Base-Backbone interact. energy: -0.230 local terms energy: -89.809078 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -243.929390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.929390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.579386 (E_RNA) where: Base-Base interactions energy: -163.604 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.085 local terms energy: -82.792764 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -191.619062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.619062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.824021 (E_RNA) where: Base-Base interactions energy: -127.666 where: short stacking energy: -61.954 Base-Backbone interact. energy: 0.544 local terms energy: -70.407318 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -12.913 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -209.021480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.021480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.050704 (E_RNA) where: Base-Base interactions energy: -135.845 where: short stacking energy: -55.827 Base-Backbone interact. energy: -0.523 local terms energy: -72.682721 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -18.169 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: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -188.724119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.058988 (E_RNA) where: Base-Base interactions energy: -129.209 where: short stacking energy: -51.743 Base-Backbone interact. energy: -0.396 local terms energy: -60.861213 where: bonds (distance) C4'-P energy: -7.310 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -12.797 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -176.820113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.820113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.168333 (E_RNA) where: Base-Base interactions energy: -108.615 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.143 local terms energy: -72.410542 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -99.674218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.674218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.079798 (E_RNA) where: Base-Base interactions energy: -71.683 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.168 local terms energy: -41.228136 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -11.855 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: 2.805 Dist. restrs. and SS energy: 13.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -79.261875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.261875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.729214 (E_RNA) where: Base-Base interactions energy: -47.494 where: short stacking energy: -23.935 Base-Backbone interact. energy: -1.493 local terms energy: -42.741663 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -10.059 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -243.284090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.284090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.436070 (E_RNA) where: Base-Base interactions energy: -152.148 where: short stacking energy: -69.084 Base-Backbone interact. energy: -0.542 local terms energy: -91.045667 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -234.395634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.395634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.883521 (E_RNA) where: Base-Base interactions energy: -152.598 where: short stacking energy: -72.436 Base-Backbone interact. energy: -0.513 local terms energy: -85.586919 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -218.402257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.402257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.210254 (E_RNA) where: Base-Base interactions energy: -142.755 where: short stacking energy: -59.892 Base-Backbone interact. energy: 0.114 local terms energy: -76.569511 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -17.012 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -177.873587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.873587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.511895 (E_RNA) where: Base-Base interactions energy: -109.416 where: short stacking energy: -43.884 Base-Backbone interact. energy: -0.344 local terms energy: -73.848699 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -172.016843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.016843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.119571 (E_RNA) where: Base-Base interactions energy: -118.041 where: short stacking energy: -52.600 Base-Backbone interact. energy: -0.331 local terms energy: -59.747279 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 6.103 (S_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: 80 Temperature: 1.221429 Total energy: -187.041356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.041356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.603179 (E_RNA) where: Base-Base interactions energy: -142.469 where: short stacking energy: -61.301 Base-Backbone interact. energy: -0.283 local terms energy: -44.851470 where: bonds (distance) C4'-P energy: -6.998 bonds (distance) P-C4' energy: -7.149 flat angles C4'-P-C4' energy: -6.002 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -15.806 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -88.854083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.854083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.851809 (E_RNA) where: Base-Base interactions energy: -42.464 where: short stacking energy: -17.866 Base-Backbone interact. energy: -0.206 local terms energy: -60.182204 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 13.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -80.453900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.453900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.399600 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -9.581 Base-Backbone interact. energy: -0.483 local terms energy: -43.469184 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -3.388 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: 2.950 Dist. restrs. and SS energy: 8.946 (S_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: 81 Temperature: 0.900000 Total energy: -235.908813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.908813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.545579 (E_RNA) where: Base-Base interactions energy: -153.725 where: short stacking energy: -70.776 Base-Backbone interact. energy: 0.062 local terms energy: -83.259172 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -245.043363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.043363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.128677 (E_RNA) where: Base-Base interactions energy: -159.515 where: short stacking energy: -72.317 Base-Backbone interact. energy: -0.238 local terms energy: -85.957491 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -216.967875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.967875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.458895 (E_RNA) where: Base-Base interactions energy: -147.322 where: short stacking energy: -57.893 Base-Backbone interact. energy: 1.287 local terms energy: -71.424621 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -16.174 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -164.584982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.584982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.101703 (E_RNA) where: Base-Base interactions energy: -107.341 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.474 local terms energy: -62.286835 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -156.595463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.595463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.322760 (E_RNA) where: Base-Base interactions energy: -104.659 where: short stacking energy: -44.198 Base-Backbone interact. energy: -0.275 local terms energy: -57.388597 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -9.718 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -178.048378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.048378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.678010 (E_RNA) where: Base-Base interactions energy: -115.479 where: short stacking energy: -43.387 Base-Backbone interact. energy: -0.113 local terms energy: -63.085574 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -100.372140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.372140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.393069 (E_RNA) where: Base-Base interactions energy: -57.673 where: short stacking energy: -22.342 Base-Backbone interact. energy: -0.262 local terms energy: -52.457309 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 10.021 (S_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: 81 Temperature: 1.350000 Total energy: -96.461543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.461543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.937920 (E_RNA) where: Base-Base interactions energy: -58.255 where: short stacking energy: -20.216 Base-Backbone interact. energy: 0.283 local terms energy: -49.966693 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -9.393 Dist. restrs. and SS energy: 11.476 (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: 82 Temperature: 0.900000 Total energy: -249.149430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.149430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.366717 (E_RNA) where: Base-Base interactions energy: -161.731 where: short stacking energy: -78.518 Base-Backbone interact. energy: -0.112 local terms energy: -88.409569 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -243.272431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.272431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.740326 (E_RNA) where: Base-Base interactions energy: -164.424 where: short stacking energy: -77.329 Base-Backbone interact. energy: -0.230 local terms energy: -79.085818 where: bonds (distance) C4'-P energy: -10.444 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -21.633 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: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -216.614516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.614516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.605988 (E_RNA) where: Base-Base interactions energy: -135.949 where: short stacking energy: -53.227 Base-Backbone interact. energy: -0.633 local terms energy: -81.023633 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -170.162011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.162011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.967847 (E_RNA) where: Base-Base interactions energy: -108.573 where: short stacking energy: -36.930 Base-Backbone interact. energy: -0.542 local terms energy: -65.853185 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -13.677 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -197.644840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.644840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.310371 (E_RNA) where: Base-Base interactions energy: -124.830 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.388 local terms energy: -74.091770 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -158.325744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.325744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.800378 (E_RNA) where: Base-Base interactions energy: -96.635 where: short stacking energy: -38.381 Base-Backbone interact. energy: -0.358 local terms energy: -67.806936 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 6.475 (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: 4 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -74.575820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.575820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.186902 (E_RNA) where: Base-Base interactions energy: -38.372 where: short stacking energy: -11.995 Base-Backbone interact. energy: -0.229 local terms energy: -50.586189 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 14.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -101.785040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.785040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.613458 (E_RNA) where: Base-Base interactions energy: -56.455 where: short stacking energy: -25.397 Base-Backbone interact. energy: 1.585 local terms energy: -56.743941 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -235.800815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.800815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.583588 (E_RNA) where: Base-Base interactions energy: -158.704 where: short stacking energy: -66.119 Base-Backbone interact. energy: -0.026 local terms energy: -78.793953 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -233.953210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.953210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.221875 (E_RNA) where: Base-Base interactions energy: -155.824 where: short stacking energy: -68.885 Base-Backbone interact. energy: -0.295 local terms energy: -79.453899 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -3.604 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -203.456915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.456915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.469065 (E_RNA) where: Base-Base interactions energy: -129.070 where: short stacking energy: -54.535 Base-Backbone interact. energy: -0.662 local terms energy: -73.737218 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -193.497619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.497619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.043184 (E_RNA) where: Base-Base interactions energy: -122.786 where: short stacking energy: -53.069 Base-Backbone interact. energy: -0.373 local terms energy: -70.884122 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -173.575244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.575244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.483157 (E_RNA) where: Base-Base interactions energy: -110.621 where: short stacking energy: -36.882 Base-Backbone interact. energy: -0.430 local terms energy: -65.432498 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -12.612 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -147.568994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.568994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.741432 (E_RNA) where: Base-Base interactions energy: -90.291 where: short stacking energy: -38.793 Base-Backbone interact. energy: -0.211 local terms energy: -63.239696 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 6.172 (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: 4 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -86.013224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.013224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.658592 (E_RNA) where: Base-Base interactions energy: -49.253 where: short stacking energy: -15.050 Base-Backbone interact. energy: -0.725 local terms energy: -49.680844 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: 3.763 Dist. restrs. and SS energy: 13.645 (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: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -124.660961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.660961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.817080 (E_RNA) where: Base-Base interactions energy: -86.014 where: short stacking energy: -42.559 Base-Backbone interact. energy: 4.114 local terms energy: -51.917124 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 9.156 (S_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: 84 Temperature: 0.900000 Total energy: -243.248425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.248425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.457733 (E_RNA) where: Base-Base interactions energy: -162.380 where: short stacking energy: -74.267 Base-Backbone interact. energy: -0.011 local terms energy: -84.831179 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -21.203 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -239.186032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.186032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.553786 (E_RNA) where: Base-Base interactions energy: -155.090 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.226 local terms energy: -84.237888 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -21.917 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -200.800881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.800881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.703956 (E_RNA) where: Base-Base interactions energy: -134.103 where: short stacking energy: -56.454 Base-Backbone interact. energy: -0.434 local terms energy: -69.168562 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -215.490076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.490076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.851353 (E_RNA) where: Base-Base interactions energy: -138.524 where: short stacking energy: -62.322 Base-Backbone interact. energy: -0.481 local terms energy: -76.846402 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -174.048101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.048101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.111270 (E_RNA) where: Base-Base interactions energy: -113.479 where: short stacking energy: -42.320 Base-Backbone interact. energy: -0.431 local terms energy: -64.379182 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -155.941873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.941873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.646968 (E_RNA) where: Base-Base interactions energy: -100.618 where: short stacking energy: -31.482 Base-Backbone interact. energy: 1.265 local terms energy: -58.294210 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -3.218 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: 84 Temperature: 1.285714 Total energy: -167.217891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.217891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.047963 (E_RNA) where: Base-Base interactions energy: -124.790 where: short stacking energy: -42.976 Base-Backbone interact. energy: 1.560 local terms energy: -44.817589 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -7.962 flat angles C4'-P-C4' energy: -5.263 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -9.866 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -77.895657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.895657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.881506 (E_RNA) where: Base-Base interactions energy: -42.564 where: short stacking energy: -12.010 Base-Backbone interact. energy: -0.955 local terms energy: -53.363017 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: 2.669 Dist. restrs. and SS energy: 18.986 (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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -252.608673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.608673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.705119 (E_RNA) where: Base-Base interactions energy: -167.185 where: short stacking energy: -77.313 Base-Backbone interact. energy: -0.019 local terms energy: -88.075813 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -236.457438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.457438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.595080 (E_RNA) where: Base-Base interactions energy: -158.102 where: short stacking energy: -74.720 Base-Backbone interact. energy: 1.161 local terms energy: -79.953167 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -199.985195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.985195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.731121 (E_RNA) where: Base-Base interactions energy: -127.971 where: short stacking energy: -48.144 Base-Backbone interact. energy: -0.348 local terms energy: -74.655784 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -7.631 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -216.944686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.944686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.664960 (E_RNA) where: Base-Base interactions energy: -150.167 where: short stacking energy: -70.568 Base-Backbone interact. energy: 0.235 local terms energy: -67.733597 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -169.190298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.190298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.386253 (E_RNA) where: Base-Base interactions energy: -112.351 where: short stacking energy: -47.575 Base-Backbone interact. energy: -0.430 local terms energy: -61.605122 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -179.496967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.496967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.981927 (E_RNA) where: Base-Base interactions energy: -119.722 where: short stacking energy: -39.485 Base-Backbone interact. energy: -0.389 local terms energy: -60.086202 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -143.206113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.206113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.876469 (E_RNA) where: Base-Base interactions energy: -94.541 where: short stacking energy: -36.692 Base-Backbone interact. energy: -0.304 local terms energy: -53.337508 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -97.415165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.415165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.286544 (E_RNA) where: Base-Base interactions energy: -62.336 where: short stacking energy: -14.527 Base-Backbone interact. energy: -0.128 local terms energy: -50.822528 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 15.871 (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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -231.712888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.712888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.258275 (E_RNA) where: Base-Base interactions energy: -145.019 where: short stacking energy: -67.264 Base-Backbone interact. energy: 0.655 local terms energy: -87.893752 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -239.976511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.976511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.181270 (E_RNA) where: Base-Base interactions energy: -154.858 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.117 local terms energy: -86.306395 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -218.182896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.182896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.356935 (E_RNA) where: Base-Base interactions energy: -137.710 where: short stacking energy: -60.802 Base-Backbone interact. energy: -0.569 local terms energy: -81.799715 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -188.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.650899 (E_RNA) where: Base-Base interactions energy: -119.359 where: short stacking energy: -53.302 Base-Backbone interact. energy: -0.416 local terms energy: -72.876012 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -181.636315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.636315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.521142 (E_RNA) where: Base-Base interactions energy: -118.359 where: short stacking energy: -41.007 Base-Backbone interact. energy: -0.832 local terms energy: -65.329483 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -10.511 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -171.048377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.048377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.940941 (E_RNA) where: Base-Base interactions energy: -112.240 where: short stacking energy: -44.881 Base-Backbone interact. energy: -0.296 local terms energy: -62.404947 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -127.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.170634 (E_RNA) where: Base-Base interactions energy: -77.570 where: short stacking energy: -15.339 Base-Backbone interact. energy: -0.091 local terms energy: -57.509609 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -142.962270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.962270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.214337 (E_RNA) where: Base-Base interactions energy: -102.102 where: short stacking energy: -28.416 Base-Backbone interact. energy: -0.464 local terms energy: -42.648664 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -1.092 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -223.848489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.848489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.164678 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -67.488 Base-Backbone interact. energy: 0.835 local terms energy: -75.162280 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -19.122 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -213.072083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.072083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.586564 (E_RNA) where: Base-Base interactions energy: -140.750 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.519 local terms energy: -72.804727 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -226.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.088620 (E_RNA) where: Base-Base interactions energy: -149.502 where: short stacking energy: -60.736 Base-Backbone interact. energy: -0.245 local terms energy: -77.764211 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.423 (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: 87 Temperature: 1.092857 Total energy: -177.582041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.582041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.970250 (E_RNA) where: Base-Base interactions energy: -122.237 where: short stacking energy: -47.675 Base-Backbone interact. energy: -0.391 local terms energy: -57.342260 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -11.312 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -189.606405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.606405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.232710 (E_RNA) where: Base-Base interactions energy: -125.788 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.297 local terms energy: -65.210961 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 1.626 (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: 5 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -159.167447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.167447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.042956 (E_RNA) where: Base-Base interactions energy: -107.973 where: short stacking energy: -42.414 Base-Backbone interact. energy: -0.683 local terms energy: -54.387234 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -131.883967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.883967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.663651 (E_RNA) where: Base-Base interactions energy: -84.269 where: short stacking energy: -31.225 Base-Backbone interact. energy: -0.028 local terms energy: -53.367478 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -2.878 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -151.741154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.741154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.426208 (E_RNA) where: Base-Base interactions energy: -102.103 where: short stacking energy: -39.349 Base-Backbone interact. energy: -0.273 local terms energy: -54.531888 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -8.234 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -230.760602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.760602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.135258 (E_RNA) where: Base-Base interactions energy: -147.496 where: short stacking energy: -60.436 Base-Backbone interact. energy: -0.097 local terms energy: -83.872160 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -14.656 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -221.804689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.804689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.914647 (E_RNA) where: Base-Base interactions energy: -148.497 where: short stacking energy: -60.583 Base-Backbone interact. energy: -0.164 local terms energy: -74.164608 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -229.645724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.645724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.778806 (E_RNA) where: Base-Base interactions energy: -151.779 where: short stacking energy: -66.379 Base-Backbone interact. energy: -0.054 local terms energy: -78.347514 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -185.295020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.295020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.060485 (E_RNA) where: Base-Base interactions energy: -119.166 where: short stacking energy: -50.556 Base-Backbone interact. energy: 0.193 local terms energy: -67.086924 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -12.564 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -182.243634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.243634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.843558 (E_RNA) where: Base-Base interactions energy: -128.964 where: short stacking energy: -55.380 Base-Backbone interact. energy: -0.251 local terms energy: -55.467225 where: bonds (distance) C4'-P energy: -4.126 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -13.614 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -161.802946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.802946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.178169 (E_RNA) where: Base-Base interactions energy: -108.043 where: short stacking energy: -33.880 Base-Backbone interact. energy: 2.077 local terms energy: -58.212300 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -8.683 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -4.513 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -153.960181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.960181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.380427 (E_RNA) where: Base-Base interactions energy: -102.635 where: short stacking energy: -32.579 Base-Backbone interact. energy: -0.559 local terms energy: -55.419843 where: bonds (distance) C4'-P energy: -5.538 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -129.368930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.368930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.252161 (E_RNA) where: Base-Base interactions energy: -83.724 where: short stacking energy: -33.392 Base-Backbone interact. energy: -0.755 local terms energy: -54.773286 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 9.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -243.667315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.667315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.493741 (E_RNA) where: Base-Base interactions energy: -153.434 where: short stacking energy: -71.909 Base-Backbone interact. energy: -0.192 local terms energy: -91.375111 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -233.641476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.641476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.822065 (E_RNA) where: Base-Base interactions energy: -147.913 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.143 local terms energy: -85.871560 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -208.006638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.738860 (E_RNA) where: Base-Base interactions energy: -139.582 where: short stacking energy: -60.774 Base-Backbone interact. energy: -0.240 local terms energy: -69.410207 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -194.384163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.384163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.606347 (E_RNA) where: Base-Base interactions energy: -132.577 where: short stacking energy: -51.547 Base-Backbone interact. energy: -0.117 local terms energy: -66.311851 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -188.518594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.518594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.910978 (E_RNA) where: Base-Base interactions energy: -131.279 where: short stacking energy: -50.190 Base-Backbone interact. energy: -0.579 local terms energy: -57.052626 where: bonds (distance) C4'-P energy: -3.803 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -8.766 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -170.657741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.657741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.608648 (E_RNA) where: Base-Base interactions energy: -112.001 where: short stacking energy: -42.023 Base-Backbone interact. energy: -0.690 local terms energy: -63.704795 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -11.037 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -9.239 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -159.902428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.902428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.429460 (E_RNA) where: Base-Base interactions energy: -102.590 where: short stacking energy: -33.660 Base-Backbone interact. energy: -0.470 local terms energy: -60.369696 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -99.583305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.583305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.370382 (E_RNA) where: Base-Base interactions energy: -59.908 where: short stacking energy: -23.581 Base-Backbone interact. energy: -0.389 local terms energy: -51.612656 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 11.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -232.916757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.916757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.057168 (E_RNA) where: Base-Base interactions energy: -155.701 where: short stacking energy: -69.053 Base-Backbone interact. energy: -0.338 local terms energy: -77.334903 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -236.410150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.410150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.735283 (E_RNA) where: Base-Base interactions energy: -151.887 where: short stacking energy: -64.860 Base-Backbone interact. energy: -0.199 local terms energy: -85.163294 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.325 (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: 90 Temperature: 1.028571 Total energy: -215.175604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.175604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.746543 (E_RNA) where: Base-Base interactions energy: -143.392 where: short stacking energy: -58.557 Base-Backbone interact. energy: 0.163 local terms energy: -72.626195 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -195.694861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.694861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.832806 (E_RNA) where: Base-Base interactions energy: -128.671 where: short stacking energy: -54.476 Base-Backbone interact. energy: -0.341 local terms energy: -67.880671 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -181.471687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.471687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.511562 (E_RNA) where: Base-Base interactions energy: -124.853 where: short stacking energy: -43.108 Base-Backbone interact. energy: -0.534 local terms energy: -59.124989 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -159.388935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.388935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.884719 (E_RNA) where: Base-Base interactions energy: -102.718 where: short stacking energy: -45.222 Base-Backbone interact. energy: -0.457 local terms energy: -59.709432 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -152.648596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.648596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.281194 (E_RNA) where: Base-Base interactions energy: -98.698 where: short stacking energy: -42.756 Base-Backbone interact. energy: -0.272 local terms energy: -56.311248 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -8.364 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -94.058556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.058556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.447669 (E_RNA) where: Base-Base interactions energy: -63.351 where: short stacking energy: -25.903 Base-Backbone interact. energy: 0.751 local terms energy: -46.054943 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -1.571 Dist. restrs. and SS energy: 13.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -234.967580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.967580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.319457 (E_RNA) where: Base-Base interactions energy: -154.459 where: short stacking energy: -68.863 Base-Backbone interact. energy: -0.045 local terms energy: -82.170650 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -237.413644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.413644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.645518 (E_RNA) where: Base-Base interactions energy: -154.395 where: short stacking energy: -74.721 Base-Backbone interact. energy: -0.551 local terms energy: -82.963828 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -23.244 Dist. restrs. and SS energy: 0.232 (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: 1 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -228.532527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.532527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.581164 (E_RNA) where: Base-Base interactions energy: -148.403 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.294 local terms energy: -80.196118 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -15.932 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -180.056900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.056900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.737841 (E_RNA) where: Base-Base interactions energy: -123.691 where: short stacking energy: -42.409 Base-Backbone interact. energy: -0.021 local terms energy: -60.685260 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -195.795394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.795394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.158445 (E_RNA) where: Base-Base interactions energy: -127.064 where: short stacking energy: -44.860 Base-Backbone interact. energy: -0.189 local terms energy: -71.934947 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -13.860 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -173.098174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.098174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.774987 (E_RNA) where: Base-Base interactions energy: -117.928 where: short stacking energy: -43.021 Base-Backbone interact. energy: 0.154 local terms energy: -56.423558 where: bonds (distance) C4'-P energy: -8.117 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -144.506203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.506203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.008636 (E_RNA) where: Base-Base interactions energy: -86.983 where: short stacking energy: -26.745 Base-Backbone interact. energy: -0.371 local terms energy: -59.654567 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -86.940320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.940320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.470819 (E_RNA) where: Base-Base interactions energy: -49.032 where: short stacking energy: -30.158 Base-Backbone interact. energy: -0.394 local terms energy: -49.576677 where: bonds (distance) C4'-P energy: -8.912 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 10.530 (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: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -241.308524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.308524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.598696 (E_RNA) where: Base-Base interactions energy: -153.165 where: short stacking energy: -67.371 Base-Backbone interact. energy: -0.324 local terms energy: -88.444620 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -22.365 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -231.701433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.701433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.754736 (E_RNA) where: Base-Base interactions energy: -155.112 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.035 local terms energy: -76.983047 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -187.460630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.460630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.639704 (E_RNA) where: Base-Base interactions energy: -128.572 where: short stacking energy: -50.471 Base-Backbone interact. energy: -0.472 local terms energy: -60.594730 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 2.179 (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: 92 Temperature: 1.092857 Total energy: -206.513339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.513339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.277477 (E_RNA) where: Base-Base interactions energy: -135.050 where: short stacking energy: -53.237 Base-Backbone interact. energy: 0.083 local terms energy: -72.309983 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -206.790347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.790347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.574402 (E_RNA) where: Base-Base interactions energy: -135.334 where: short stacking energy: -58.564 Base-Backbone interact. energy: -0.493 local terms energy: -72.173703 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -161.341037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.341037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.131388 (E_RNA) where: Base-Base interactions energy: -111.175 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.599 local terms energy: -58.504127 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -12.289 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -156.273488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.273488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.029942 (E_RNA) where: Base-Base interactions energy: -107.611 where: short stacking energy: -44.544 Base-Backbone interact. energy: 0.457 local terms energy: -52.875725 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -8.125 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -72.213648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.213648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.056566 (E_RNA) where: Base-Base interactions energy: -37.184 where: short stacking energy: -15.526 Base-Backbone interact. energy: 5.395 local terms energy: -52.267390 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: 0.379 Dist. restrs. and SS energy: 11.843 (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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -239.089229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.089229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.301638 (E_RNA) where: Base-Base interactions energy: -157.255 where: short stacking energy: -65.081 Base-Backbone interact. energy: -0.357 local terms energy: -81.948103 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -239.666060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.666060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.984643 (E_RNA) where: Base-Base interactions energy: -154.798 where: short stacking energy: -70.013 Base-Backbone interact. energy: -0.103 local terms energy: -85.084187 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -19.854 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: 7 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -189.920739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.920739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.268032 (E_RNA) where: Base-Base interactions energy: -123.686 where: short stacking energy: -38.209 Base-Backbone interact. energy: -0.755 local terms energy: -67.470798 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -206.407292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.407292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.678208 (E_RNA) where: Base-Base interactions energy: -140.305 where: short stacking energy: -57.858 Base-Backbone interact. energy: -0.370 local terms energy: -66.399183 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.271 (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: 8 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -218.190664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.190664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.336278 (E_RNA) where: Base-Base interactions energy: -144.442 where: short stacking energy: -55.123 Base-Backbone interact. energy: -0.335 local terms energy: -75.136409 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -170.360671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.360671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.818320 (E_RNA) where: Base-Base interactions energy: -108.773 where: short stacking energy: -42.050 Base-Backbone interact. energy: 0.239 local terms energy: -68.023492 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.739 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -136.120070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.120070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.597123 (E_RNA) where: Base-Base interactions energy: -98.274 where: short stacking energy: -36.855 Base-Backbone interact. energy: -0.525 local terms energy: -40.798141 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: 1.945 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -110.919671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.919671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.447922 (E_RNA) where: Base-Base interactions energy: -78.739 where: short stacking energy: -24.198 Base-Backbone interact. energy: -0.185 local terms energy: -44.837321 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -7.415 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 12.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -240.330015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.330015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.448406 (E_RNA) where: Base-Base interactions energy: -160.120 where: short stacking energy: -71.030 Base-Backbone interact. energy: -0.020 local terms energy: -80.308861 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -236.220950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.220950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.432906 (E_RNA) where: Base-Base interactions energy: -152.439 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.237 local terms energy: -84.988441 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -205.509242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.509242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.612679 (E_RNA) where: Base-Base interactions energy: -140.360 where: short stacking energy: -53.961 Base-Backbone interact. energy: 0.690 local terms energy: -65.942610 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -9.626 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -173.484716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.484716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.032902 (E_RNA) where: Base-Base interactions energy: -109.025 where: short stacking energy: -43.655 Base-Backbone interact. energy: -0.294 local terms energy: -67.714098 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -7.087 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -201.326702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.326702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.727514 (E_RNA) where: Base-Base interactions energy: -135.229 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.618 local terms energy: -66.259643 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -168.779879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.779879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.722138 (E_RNA) where: Base-Base interactions energy: -110.910 where: short stacking energy: -44.943 Base-Backbone interact. energy: 0.342 local terms energy: -65.154050 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -1.687 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 6.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -139.845059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.845059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.110624 (E_RNA) where: Base-Base interactions energy: -90.490 where: short stacking energy: -27.458 Base-Backbone interact. energy: -0.214 local terms energy: -53.406785 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -9.294 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -110.667742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.667742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.508179 (E_RNA) where: Base-Base interactions energy: -64.090 where: short stacking energy: -21.204 Base-Backbone interact. energy: -0.567 local terms energy: -51.851161 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 5.840 (S_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: 95 Temperature: 0.900000 Total energy: -242.996727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.996727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.109083 (E_RNA) where: Base-Base interactions energy: -162.478 where: short stacking energy: -71.821 Base-Backbone interact. energy: -0.026 local terms energy: -80.605376 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -20.240 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: 1 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -213.423092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.423092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.682921 (E_RNA) where: Base-Base interactions energy: -139.744 where: short stacking energy: -53.399 Base-Backbone interact. energy: -0.424 local terms energy: -74.515056 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -15.073 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -217.463831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.463831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.553505 (E_RNA) where: Base-Base interactions energy: -140.370 where: short stacking energy: -56.278 Base-Backbone interact. energy: -0.074 local terms energy: -81.521945 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.413 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -220.894248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.894248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.127228 (E_RNA) where: Base-Base interactions energy: -146.685 where: short stacking energy: -61.896 Base-Backbone interact. energy: 1.575 local terms energy: -77.649739 where: bonds (distance) C4'-P energy: -12.594 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -178.313834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.313834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.941894 (E_RNA) where: Base-Base interactions energy: -109.881 where: short stacking energy: -44.752 Base-Backbone interact. energy: -0.392 local terms energy: -70.668983 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -164.039746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.039746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.117457 (E_RNA) where: Base-Base interactions energy: -102.801 where: short stacking energy: -47.262 Base-Backbone interact. energy: 0.922 local terms energy: -67.239244 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 5.078 (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: 5 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -142.057259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.057259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.883318 (E_RNA) where: Base-Base interactions energy: -95.698 where: short stacking energy: -33.842 Base-Backbone interact. energy: -0.108 local terms energy: -48.117881 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -2.879 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -107.801730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.801730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.035894 (E_RNA) where: Base-Base interactions energy: -68.647 where: short stacking energy: -26.446 Base-Backbone interact. energy: 0.359 local terms energy: -48.748141 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -10.002 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 9.234 (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: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -233.750158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.750158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.068239 (E_RNA) where: Base-Base interactions energy: -149.682 where: short stacking energy: -62.766 Base-Backbone interact. energy: -0.076 local terms energy: -84.309898 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -224.537784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.537784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.878611 (E_RNA) where: Base-Base interactions energy: -145.073 where: short stacking energy: -63.533 Base-Backbone interact. energy: -0.347 local terms energy: -79.673613 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -236.100830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.100830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.692384 (E_RNA) where: Base-Base interactions energy: -151.209 where: short stacking energy: -72.862 Base-Backbone interact. energy: -0.333 local terms energy: -85.329693 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -195.946262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.946262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.817522 (E_RNA) where: Base-Base interactions energy: -125.042 where: short stacking energy: -49.394 Base-Backbone interact. energy: -0.712 local terms energy: -71.665581 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -170.858805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.858805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.003644 (E_RNA) where: Base-Base interactions energy: -107.486 where: short stacking energy: -42.414 Base-Backbone interact. energy: 0.339 local terms energy: -64.857313 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -11.292 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -173.294123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.294123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.881466 (E_RNA) where: Base-Base interactions energy: -120.074 where: short stacking energy: -40.204 Base-Backbone interact. energy: -0.545 local terms energy: -57.262536 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -9.353 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: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -146.265931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.265931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.404292 (E_RNA) where: Base-Base interactions energy: -92.371 where: short stacking energy: -28.726 Base-Backbone interact. energy: -0.156 local terms energy: -56.776861 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 2.138 (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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -93.187807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.187807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.897828 (E_RNA) where: Base-Base interactions energy: -50.925 where: short stacking energy: -10.232 Base-Backbone interact. energy: -0.135 local terms energy: -51.837590 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: 3.116 Dist. restrs. and SS energy: 9.710 (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: 97 Temperature: 0.900000 Total energy: -217.842050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.842050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.314382 (E_RNA) where: Base-Base interactions energy: -138.808 where: short stacking energy: -52.763 Base-Backbone interact. energy: -0.547 local terms energy: -78.959667 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -253.134122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.134122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.332791 (E_RNA) where: Base-Base interactions energy: -164.992 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.289 local terms energy: -88.245009 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -23.021 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -219.658439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.658439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.764395 (E_RNA) where: Base-Base interactions energy: -145.465 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.209 local terms energy: -74.090222 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -17.829 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: 2 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -182.659513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.659513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.063948 (E_RNA) where: Base-Base interactions energy: -119.700 where: short stacking energy: -48.922 Base-Backbone interact. energy: -0.403 local terms energy: -64.609666 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -10.226 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 1.404 (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: 97 Temperature: 1.157143 Total energy: -177.165038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.165038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.227190 (E_RNA) where: Base-Base interactions energy: -121.232 where: short stacking energy: -46.415 Base-Backbone interact. energy: -0.544 local terms energy: -56.451709 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -178.247202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.247202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.575782 (E_RNA) where: Base-Base interactions energy: -114.332 where: short stacking energy: -47.928 Base-Backbone interact. energy: -0.406 local terms energy: -67.837311 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 4.329 (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: 5 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -145.774303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.774303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.889947 (E_RNA) where: Base-Base interactions energy: -93.723 where: short stacking energy: -33.966 Base-Backbone interact. energy: -0.466 local terms energy: -55.700944 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -3.220 tors. eta vs tors. theta energy: -1.356 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -95.804206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.804206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.313557 (E_RNA) where: Base-Base interactions energy: -52.953 where: short stacking energy: -17.405 Base-Backbone interact. energy: -0.185 local terms energy: -50.224708 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -9.198 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -245.315373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.315373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.510808 (E_RNA) where: Base-Base interactions energy: -159.871 where: short stacking energy: -69.738 Base-Backbone interact. energy: -0.248 local terms energy: -85.391464 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -20.595 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: 98 Temperature: 0.964286 Total energy: -215.740504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.740504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.090100 (E_RNA) where: Base-Base interactions energy: -138.002 where: short stacking energy: -61.121 Base-Backbone interact. energy: -0.449 local terms energy: -77.638984 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -219.340924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.340924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.684386 (E_RNA) where: Base-Base interactions energy: -147.889 where: short stacking energy: -64.728 Base-Backbone interact. energy: -0.088 local terms energy: -71.720360 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -177.666085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.666085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.682406 (E_RNA) where: Base-Base interactions energy: -113.506 where: short stacking energy: -47.796 Base-Backbone interact. energy: 0.002 local terms energy: -65.178546 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -177.190050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.190050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.972555 (E_RNA) where: Base-Base interactions energy: -113.667 where: short stacking energy: -58.557 Base-Backbone interact. energy: -0.325 local terms energy: -68.980790 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -11.708 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -189.598470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.598470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.500629 (E_RNA) where: Base-Base interactions energy: -126.196 where: short stacking energy: -53.149 Base-Backbone interact. energy: -0.457 local terms energy: -65.629945 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -6.948 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -145.570661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.570661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.944290 (E_RNA) where: Base-Base interactions energy: -92.534 where: short stacking energy: -27.589 Base-Backbone interact. energy: -0.713 local terms energy: -56.939664 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -80.478486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.478486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.979289 (E_RNA) where: Base-Base interactions energy: -49.886 where: short stacking energy: -13.625 Base-Backbone interact. energy: -0.487 local terms energy: -40.606025 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: 0.178 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 10.501 (S_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: 99 Temperature: 0.900000 Total energy: -250.015659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.015659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.453283 (E_RNA) where: Base-Base interactions energy: -163.320 where: short stacking energy: -74.918 Base-Backbone interact. energy: -0.315 local terms energy: -86.818673 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -23.895 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: 99 Temperature: 0.964286 Total energy: -212.592652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.592652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.269652 (E_RNA) where: Base-Base interactions energy: -141.365 where: short stacking energy: -58.964 Base-Backbone interact. energy: -0.332 local terms energy: -71.905419 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -217.077936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.077936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.773482 (E_RNA) where: Base-Base interactions energy: -145.462 where: short stacking energy: -58.092 Base-Backbone interact. energy: 0.445 local terms energy: -73.894227 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -185.142924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.142924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.500219 (E_RNA) where: Base-Base interactions energy: -115.941 where: short stacking energy: -47.853 Base-Backbone interact. energy: 0.165 local terms energy: -72.022183 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -176.880797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.880797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.570960 (E_RNA) where: Base-Base interactions energy: -118.899 where: short stacking energy: -44.689 Base-Backbone interact. energy: -0.235 local terms energy: -58.437455 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -172.298592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.298592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.161041 (E_RNA) where: Base-Base interactions energy: -120.450 where: short stacking energy: -53.663 Base-Backbone interact. energy: 2.448 local terms energy: -56.159934 where: bonds (distance) C4'-P energy: -7.151 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -151.733993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.733993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.054962 (E_RNA) where: Base-Base interactions energy: -99.669 where: short stacking energy: -43.199 Base-Backbone interact. energy: -0.353 local terms energy: -55.033310 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -97.379773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.379773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.653289 (E_RNA) where: Base-Base interactions energy: -52.088 where: short stacking energy: -18.773 Base-Backbone interact. energy: 0.224 local terms energy: -53.788779 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -243.333298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.333298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.642285 (E_RNA) where: Base-Base interactions energy: -161.423 where: short stacking energy: -74.793 Base-Backbone interact. energy: 0.545 local terms energy: -82.765079 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -23.751 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: 1 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -215.697645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.697645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.649584 (E_RNA) where: Base-Base interactions energy: -141.697 where: short stacking energy: -58.867 Base-Backbone interact. energy: -0.586 local terms energy: -74.541227 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -215.757570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.757570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.304906 (E_RNA) where: Base-Base interactions energy: -142.600 where: short stacking energy: -58.565 Base-Backbone interact. energy: 0.730 local terms energy: -74.435036 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -169.335092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.335092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.600430 (E_RNA) where: Base-Base interactions energy: -103.180 where: short stacking energy: -36.157 Base-Backbone interact. energy: -0.171 local terms energy: -72.249788 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -169.312314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.312314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.665312 (E_RNA) where: Base-Base interactions energy: -107.369 where: short stacking energy: -46.254 Base-Backbone interact. energy: -0.311 local terms energy: -65.985397 where: bonds (distance) C4'-P energy: -11.488 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -13.888 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -162.928811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.928811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.324615 (E_RNA) where: Base-Base interactions energy: -114.772 where: short stacking energy: -49.634 Base-Backbone interact. energy: -0.352 local terms energy: -53.200304 where: bonds (distance) C4'-P energy: -8.070 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -94.421501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.421501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.541993 (E_RNA) where: Base-Base interactions energy: -58.343 where: short stacking energy: -24.818 Base-Backbone interact. energy: -0.688 local terms energy: -42.510450 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -5.508 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -133.437212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.437212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.302551 (E_RNA) where: Base-Base interactions energy: -89.736 where: short stacking energy: -21.673 Base-Backbone interact. energy: -0.335 local terms energy: -46.230679 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -9.981 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -2.956 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -242.241004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.241004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.482296 (E_RNA) where: Base-Base interactions energy: -154.531 where: short stacking energy: -72.498 Base-Backbone interact. energy: -0.311 local terms energy: -89.136998 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -212.633135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.633135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.787774 (E_RNA) where: Base-Base interactions energy: -140.573 where: short stacking energy: -56.848 Base-Backbone interact. energy: -0.251 local terms energy: -71.963905 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -204.858023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.858023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.980662 (E_RNA) where: Base-Base interactions energy: -131.039 where: short stacking energy: -44.927 Base-Backbone interact. energy: 0.696 local terms energy: -74.638036 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -178.877385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.877385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.110893 (E_RNA) where: Base-Base interactions energy: -114.758 where: short stacking energy: -48.733 Base-Backbone interact. energy: -0.542 local terms energy: -66.050766 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -160.125705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.125705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.652886 (E_RNA) where: Base-Base interactions energy: -99.883 where: short stacking energy: -42.176 Base-Backbone interact. energy: -0.643 local terms energy: -67.355410 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -182.901662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.901662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.239368 (E_RNA) where: Base-Base interactions energy: -124.876 where: short stacking energy: -54.481 Base-Backbone interact. energy: 0.477 local terms energy: -58.840879 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -10.431 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: 4 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -110.555437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.555437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.023005 (E_RNA) where: Base-Base interactions energy: -78.164 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.436 local terms energy: -40.423847 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -8.491 flat angles C4'-P-C4' energy: -11.627 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -2.688 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -141.146374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.146374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.005376 (E_RNA) where: Base-Base interactions energy: -94.207 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.660 local terms energy: -49.149951 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -9.248 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 2.859 (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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -245.555855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.555855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.613435 (E_RNA) where: Base-Base interactions energy: -157.449 where: short stacking energy: -65.771 Base-Backbone interact. energy: -0.208 local terms energy: -89.249562 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -208.469951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.469951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.065632 (E_RNA) where: Base-Base interactions energy: -140.606 where: short stacking energy: -55.293 Base-Backbone interact. energy: 0.553 local terms energy: -69.013132 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -189.824621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.824621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.849555 (E_RNA) where: Base-Base interactions energy: -128.732 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.572 local terms energy: -62.544806 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: 2.025 (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: 1 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -200.047838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.047838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.669069 (E_RNA) where: Base-Base interactions energy: -127.067 where: short stacking energy: -47.340 Base-Backbone interact. energy: -0.565 local terms energy: -73.037238 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -13.844 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -192.866086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.866086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.440957 (E_RNA) where: Base-Base interactions energy: -127.791 where: short stacking energy: -52.574 Base-Backbone interact. energy: 0.442 local terms energy: -66.091945 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -12.909 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: 8 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -174.563212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.563212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.640946 (E_RNA) where: Base-Base interactions energy: -110.102 where: short stacking energy: -34.332 Base-Backbone interact. energy: -0.446 local terms energy: -67.074062 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -151.179505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.179505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.563555 (E_RNA) where: Base-Base interactions energy: -101.073 where: short stacking energy: -37.586 Base-Backbone interact. energy: -0.253 local terms energy: -54.237802 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -123.160055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.160055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.376310 (E_RNA) where: Base-Base interactions energy: -65.764 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.109 local terms energy: -73.503182 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -12.710 Dist. restrs. and SS energy: 16.216 (S_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: 103 Temperature: 0.900000 Total energy: -246.883734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.883734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.939500 (E_RNA) where: Base-Base interactions energy: -156.422 where: short stacking energy: -72.251 Base-Backbone interact. energy: 0.031 local terms energy: -93.034754 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -190.933019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.933019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.462626 (E_RNA) where: Base-Base interactions energy: -130.262 where: short stacking energy: -50.952 Base-Backbone interact. energy: -0.572 local terms energy: -63.073402 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -205.245670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.245670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.403726 (E_RNA) where: Base-Base interactions energy: -130.099 where: short stacking energy: -50.801 Base-Backbone interact. energy: -0.142 local terms energy: -75.162767 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -13.337 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: 2 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -185.651241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.651241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.103176 (E_RNA) where: Base-Base interactions energy: -128.495 where: short stacking energy: -52.287 Base-Backbone interact. energy: -0.644 local terms energy: -56.963466 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -200.994852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.994852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.022706 (E_RNA) where: Base-Base interactions energy: -134.080 where: short stacking energy: -53.793 Base-Backbone interact. energy: -0.631 local terms energy: -66.312077 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -10.245 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: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -177.510964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.510964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.243761 (E_RNA) where: Base-Base interactions energy: -112.501 where: short stacking energy: -54.081 Base-Backbone interact. energy: -0.197 local terms energy: -67.494399 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -110.247907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.247907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.140315 (E_RNA) where: Base-Base interactions energy: -64.976 where: short stacking energy: -25.510 Base-Backbone interact. energy: -0.997 local terms energy: -56.166990 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 11.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -119.279844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.279844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.656349 (E_RNA) where: Base-Base interactions energy: -73.537 where: short stacking energy: -25.617 Base-Backbone interact. energy: -0.127 local terms energy: -51.992497 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -11.361 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -244.266505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.266505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.794488 (E_RNA) where: Base-Base interactions energy: -164.668 where: short stacking energy: -73.723 Base-Backbone interact. energy: -0.098 local terms energy: -81.594915 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -187.437360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.437360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.642128 (E_RNA) where: Base-Base interactions energy: -127.205 where: short stacking energy: -45.754 Base-Backbone interact. energy: 0.349 local terms energy: -63.785863 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -209.129894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.129894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.288050 (E_RNA) where: Base-Base interactions energy: -130.332 where: short stacking energy: -49.780 Base-Backbone interact. energy: -0.003 local terms energy: -78.953448 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -11.434 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: 2 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -192.055882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.055882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.452346 (E_RNA) where: Base-Base interactions energy: -130.999 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.495 local terms energy: -61.958271 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -5.902 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -205.924846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.924846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.397394 (E_RNA) where: Base-Base interactions energy: -142.200 where: short stacking energy: -60.974 Base-Backbone interact. energy: 1.542 local terms energy: -65.739935 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -11.509 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -166.047977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.047977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.124122 (E_RNA) where: Base-Base interactions energy: -109.679 where: short stacking energy: -40.363 Base-Backbone interact. energy: 0.922 local terms energy: -60.797238 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -9.152 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -138.593444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.593444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.960104 (E_RNA) where: Base-Base interactions energy: -81.342 where: short stacking energy: -31.653 Base-Backbone interact. energy: -0.312 local terms energy: -62.305970 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -111.295087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.295087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.811017 (E_RNA) where: Base-Base interactions energy: -74.418 where: short stacking energy: -21.442 Base-Backbone interact. energy: -0.007 local terms energy: -44.386313 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -0.789 Dist. restrs. and SS energy: 7.516 (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: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -246.976082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.976082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.469666 (E_RNA) where: Base-Base interactions energy: -162.308 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.166 local terms energy: -85.584025 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -220.835454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.835454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.087161 (E_RNA) where: Base-Base interactions energy: -141.534 where: short stacking energy: -57.775 Base-Backbone interact. energy: -0.083 local terms energy: -79.470172 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -16.263 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: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -193.633534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.633534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.503314 (E_RNA) where: Base-Base interactions energy: -134.302 where: short stacking energy: -51.805 Base-Backbone interact. energy: -0.620 local terms energy: -60.794398 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -12.896 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -211.761713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.761713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.644390 (E_RNA) where: Base-Base interactions energy: -134.850 where: short stacking energy: -59.739 Base-Backbone interact. energy: -0.428 local terms energy: -77.366826 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -182.623338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.623338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.703618 (E_RNA) where: Base-Base interactions energy: -118.014 where: short stacking energy: -41.190 Base-Backbone interact. energy: -0.755 local terms energy: -64.935050 where: bonds (distance) C4'-P energy: -8.878 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -8.968 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -147.016564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.016564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.636896 (E_RNA) where: Base-Base interactions energy: -95.988 where: short stacking energy: -29.679 Base-Backbone interact. energy: -0.451 local terms energy: -55.197912 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -3.682 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -165.598639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.598639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.591218 (E_RNA) where: Base-Base interactions energy: -110.648 where: short stacking energy: -46.734 Base-Backbone interact. energy: -0.343 local terms energy: -57.836006 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -4.211 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -117.719695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.719695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.904317 (E_RNA) where: Base-Base interactions energy: -88.649 where: short stacking energy: -31.622 Base-Backbone interact. energy: 0.166 local terms energy: -31.120402 where: bonds (distance) C4'-P energy: -1.813 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -4.245 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -243.470993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.470993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.620522 (E_RNA) where: Base-Base interactions energy: -161.014 where: short stacking energy: -72.830 Base-Backbone interact. energy: -0.235 local terms energy: -84.431496 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -231.852461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.852461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.119667 (E_RNA) where: Base-Base interactions energy: -150.293 where: short stacking energy: -66.193 Base-Backbone interact. energy: -0.167 local terms energy: -81.659707 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -16.351 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: 1 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -207.165737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.165737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.617025 (E_RNA) where: Base-Base interactions energy: -141.327 where: short stacking energy: -57.952 Base-Backbone interact. energy: 0.545 local terms energy: -66.834838 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -10.372 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -15.288 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: 7 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -184.989258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.989258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.096156 (E_RNA) where: Base-Base interactions energy: -127.086 where: short stacking energy: -44.079 Base-Backbone interact. energy: -1.069 local terms energy: -58.941179 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -164.162088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.162088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.524754 (E_RNA) where: Base-Base interactions energy: -109.651 where: short stacking energy: -52.364 Base-Backbone interact. energy: -0.459 local terms energy: -65.414212 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -9.169 Dist. restrs. and SS energy: 11.363 (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: 2 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -144.642956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.642956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.952523 (E_RNA) where: Base-Base interactions energy: -106.240 where: short stacking energy: -29.111 Base-Backbone interact. energy: -0.451 local terms energy: -40.261832 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -6.798 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -166.190783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.190783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.302202 (E_RNA) where: Base-Base interactions energy: -106.270 where: short stacking energy: -42.199 Base-Backbone interact. energy: -0.251 local terms energy: -63.458879 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -10.928 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -13.383 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -112.647160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.647160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.009240 (E_RNA) where: Base-Base interactions energy: -74.800 where: short stacking energy: -33.637 Base-Backbone interact. energy: 1.498 local terms energy: -48.706490 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -238.159641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.159641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.383832 (E_RNA) where: Base-Base interactions energy: -156.145 where: short stacking energy: -73.052 Base-Backbone interact. energy: -0.341 local terms energy: -83.230091 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -218.651256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.651256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.901783 (E_RNA) where: Base-Base interactions energy: -142.639 where: short stacking energy: -62.679 Base-Backbone interact. energy: 0.925 local terms energy: -77.187810 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -16.018 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: 107 Temperature: 1.028571 Total energy: -225.482146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.482146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.637147 (E_RNA) where: Base-Base interactions energy: -148.747 where: short stacking energy: -64.863 Base-Backbone interact. energy: -0.395 local terms energy: -76.495174 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -186.547092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.547092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.461078 (E_RNA) where: Base-Base interactions energy: -130.140 where: short stacking energy: -56.128 Base-Backbone interact. energy: -0.672 local terms energy: -58.648547 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 2.914 (S_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: 107 Temperature: 1.157143 Total energy: -180.841038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.841038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.834323 (E_RNA) where: Base-Base interactions energy: -120.585 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.169 local terms energy: -62.081199 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -8.584 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -141.338315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.338315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.791630 (E_RNA) where: Base-Base interactions energy: -101.046 where: short stacking energy: -41.880 Base-Backbone interact. energy: 2.075 local terms energy: -48.939168 where: bonds (distance) C4'-P energy: -10.005 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -147.632340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.632340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.062535 (E_RNA) where: Base-Base interactions energy: -98.218 where: short stacking energy: -33.544 Base-Backbone interact. energy: -0.189 local terms energy: -53.655904 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -12.611 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -144.009251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.009251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.295094 (E_RNA) where: Base-Base interactions energy: -116.217 where: short stacking energy: -46.960 Base-Backbone interact. energy: 2.948 local terms energy: -41.026159 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -10.121 flat angles C4'-P-C4' energy: -10.474 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 10.286 (S_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: 108 Temperature: 0.900000 Total energy: -221.009354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.009354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.030687 (E_RNA) where: Base-Base interactions energy: -148.844 where: short stacking energy: -59.600 Base-Backbone interact. energy: -0.318 local terms energy: -71.868467 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -234.466947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.466947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.572887 (E_RNA) where: Base-Base interactions energy: -156.658 where: short stacking energy: -71.449 Base-Backbone interact. energy: -0.791 local terms energy: -78.969977 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -216.350309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.350309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.014603 (E_RNA) where: Base-Base interactions energy: -139.974 where: short stacking energy: -64.543 Base-Backbone interact. energy: -0.681 local terms energy: -76.359719 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -193.329093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.329093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.346544 (E_RNA) where: Base-Base interactions energy: -130.653 where: short stacking energy: -62.859 Base-Backbone interact. energy: -0.177 local terms energy: -68.517029 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -14.553 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -176.166635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.166635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.243216 (E_RNA) where: Base-Base interactions energy: -119.292 where: short stacking energy: -51.794 Base-Backbone interact. energy: -0.472 local terms energy: -58.479059 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -150.540266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.540266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.417541 (E_RNA) where: Base-Base interactions energy: -89.058 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.395 local terms energy: -65.190324 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -11.037 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -138.077532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.077532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.993598 (E_RNA) where: Base-Base interactions energy: -92.468 where: short stacking energy: -27.958 Base-Backbone interact. energy: 0.098 local terms energy: -47.623990 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -104.112191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.112191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.678814 (E_RNA) where: Base-Base interactions energy: -63.489 where: short stacking energy: -30.145 Base-Backbone interact. energy: -0.223 local terms energy: -47.966641 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -223.788427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.788427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.397909 (E_RNA) where: Base-Base interactions energy: -147.400 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.451 local terms energy: -76.546577 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -12.021 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -246.157144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.157144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.677262 (E_RNA) where: Base-Base interactions energy: -161.888 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.202 local terms energy: -85.816199 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -207.248525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.248525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.686396 (E_RNA) where: Base-Base interactions energy: -131.527 where: short stacking energy: -54.695 Base-Backbone interact. energy: 0.108 local terms energy: -76.267666 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -12.193 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: 7 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -189.037281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.037281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.664882 (E_RNA) where: Base-Base interactions energy: -129.146 where: short stacking energy: -54.839 Base-Backbone interact. energy: 0.075 local terms energy: -65.593418 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -162.828938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.828938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.110404 (E_RNA) where: Base-Base interactions energy: -103.553 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.323 local terms energy: -63.233946 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -161.075671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.075671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.322046 (E_RNA) where: Base-Base interactions energy: -104.010 where: short stacking energy: -38.478 Base-Backbone interact. energy: -0.340 local terms energy: -58.972281 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -8.251 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -132.467068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.467068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.555383 (E_RNA) where: Base-Base interactions energy: -82.698 where: short stacking energy: -22.152 Base-Backbone interact. energy: 0.129 local terms energy: -54.165574 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -1.346 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -93.013067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.013067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828061 (E_RNA) where: Base-Base interactions energy: -55.368 where: short stacking energy: -19.379 Base-Backbone interact. energy: -0.252 local terms energy: -47.208226 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -239.058584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.058584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.955821 (E_RNA) where: Base-Base interactions energy: -158.534 where: short stacking energy: -72.370 Base-Backbone interact. energy: -0.205 local terms energy: -83.260707 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -225.183420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.183420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.674902 (E_RNA) where: Base-Base interactions energy: -145.837 where: short stacking energy: -60.555 Base-Backbone interact. energy: -0.100 local terms energy: -79.737327 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -193.061467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.061467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.975099 (E_RNA) where: Base-Base interactions energy: -127.541 where: short stacking energy: -56.930 Base-Backbone interact. energy: -0.590 local terms energy: -67.843254 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -10.358 Dist. restrs. and SS energy: 2.914 (S_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: 110 Temperature: 1.092857 Total energy: -199.011414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.011414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.938968 (E_RNA) where: Base-Base interactions energy: -129.275 where: short stacking energy: -60.589 Base-Backbone interact. energy: -0.143 local terms energy: -72.520454 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -12.055 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -147.974873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.974873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.196572 (E_RNA) where: Base-Base interactions energy: -96.640 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.278 local terms energy: -55.278848 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 4.222 (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: 5 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -158.456839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.456839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.756897 (E_RNA) where: Base-Base interactions energy: -114.361 where: short stacking energy: -42.696 Base-Backbone interact. energy: -0.323 local terms energy: -47.073243 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -4.004 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -129.309698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.309698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.094103 (E_RNA) where: Base-Base interactions energy: -80.973 where: short stacking energy: -24.959 Base-Backbone interact. energy: -0.512 local terms energy: -54.569663 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -1.546 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -73.739010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.739010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.648095 (E_RNA) where: Base-Base interactions energy: -47.754 where: short stacking energy: -16.729 Base-Backbone interact. energy: -0.181 local terms energy: -38.712643 where: bonds (distance) C4'-P energy: -7.893 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -3.147 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 12.909 (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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -240.350797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.350797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.917093 (E_RNA) where: Base-Base interactions energy: -154.599 where: short stacking energy: -71.087 Base-Backbone interact. energy: -0.199 local terms energy: -88.623426 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -193.789632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.789632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.815700 (E_RNA) where: Base-Base interactions energy: -130.011 where: short stacking energy: -48.165 Base-Backbone interact. energy: -0.535 local terms energy: -64.269451 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -214.881458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.881458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.580326 (E_RNA) where: Base-Base interactions energy: -140.276 where: short stacking energy: -57.355 Base-Backbone interact. energy: -0.387 local terms energy: -74.917407 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -158.202776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.202776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.456518 (E_RNA) where: Base-Base interactions energy: -101.616 where: short stacking energy: -32.837 Base-Backbone interact. energy: 1.888 local terms energy: -62.728880 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -2.860 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -188.911050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.911050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.902891 (E_RNA) where: Base-Base interactions energy: -127.173 where: short stacking energy: -48.014 Base-Backbone interact. energy: -0.226 local terms energy: -64.504284 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -125.894823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.894823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.495534 (E_RNA) where: Base-Base interactions energy: -83.455 where: short stacking energy: -33.585 Base-Backbone interact. energy: -0.709 local terms energy: -48.404225 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -14.798 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -5.725 Dist. restrs. and SS energy: 6.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -172.396646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.396646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.833527 (E_RNA) where: Base-Base interactions energy: -117.775 where: short stacking energy: -41.255 Base-Backbone interact. energy: 1.086 local terms energy: -60.144784 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -98.437463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.437463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.800865 (E_RNA) where: Base-Base interactions energy: -60.895 where: short stacking energy: -19.909 Base-Backbone interact. energy: -0.396 local terms energy: -43.509881 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: 2.632 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 6.363 (S_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: -238.141584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.141584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.405496 (E_RNA) where: Base-Base interactions energy: -152.057 where: short stacking energy: -69.857 Base-Backbone interact. energy: 0.088 local terms energy: -86.436889 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -19.096 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: 1 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -188.084363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.084363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.706989 (E_RNA) where: Base-Base interactions energy: -125.119 where: short stacking energy: -51.875 Base-Backbone interact. energy: -0.544 local terms energy: -64.044712 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -205.474465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.474465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.673407 (E_RNA) where: Base-Base interactions energy: -138.475 where: short stacking energy: -54.312 Base-Backbone interact. energy: -0.165 local terms energy: -67.033403 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -164.550345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.550345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.209686 (E_RNA) where: Base-Base interactions energy: -106.692 where: short stacking energy: -34.773 Base-Backbone interact. energy: -0.306 local terms energy: -60.212563 where: bonds (distance) C4'-P energy: -10.511 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -10.458 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 2.659 (S_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: 112 Temperature: 1.157143 Total energy: -170.218359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.218359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.120904 (E_RNA) where: Base-Base interactions energy: -103.182 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.560 local terms energy: -69.590545 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -124.565525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.565525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.199427 (E_RNA) where: Base-Base interactions energy: -73.569 where: short stacking energy: -31.121 Base-Backbone interact. energy: -0.081 local terms energy: -57.911209 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -10.503 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 5.634 (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: 2 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -105.500290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.500290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.206178 (E_RNA) where: Base-Base interactions energy: -66.210 where: short stacking energy: -27.755 Base-Backbone interact. energy: -0.317 local terms energy: -47.679488 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -2.535 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -156.941587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.941587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.017965 (E_RNA) where: Base-Base interactions energy: -100.179 where: short stacking energy: -32.825 Base-Backbone interact. energy: -0.388 local terms energy: -61.450963 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 5.076 (S_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: -240.263558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.263558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.282190 (E_RNA) where: Base-Base interactions energy: -154.034 where: short stacking energy: -73.181 Base-Backbone interact. energy: 1.344 local terms energy: -87.957946 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -210.469468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.469468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.651352 (E_RNA) where: Base-Base interactions energy: -144.391 where: short stacking energy: -59.168 Base-Backbone interact. energy: 0.146 local terms energy: -66.406209 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -10.820 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -14.466 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: 1 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -196.789769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.789769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.322710 (E_RNA) where: Base-Base interactions energy: -122.851 where: short stacking energy: -43.452 Base-Backbone interact. energy: -0.362 local terms energy: -74.109705 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -182.718014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.718014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.710505 (E_RNA) where: Base-Base interactions energy: -117.907 where: short stacking energy: -40.877 Base-Backbone interact. energy: -0.765 local terms energy: -66.305829 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -167.922837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.922837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.732949 (E_RNA) where: Base-Base interactions energy: -100.503 where: short stacking energy: -28.308 Base-Backbone interact. energy: -0.367 local terms energy: -70.863381 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -142.893542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.893542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.731829 (E_RNA) where: Base-Base interactions energy: -90.869 where: short stacking energy: -24.958 Base-Backbone interact. energy: -0.544 local terms energy: -56.318330 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -112.780655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.780655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.619664 (E_RNA) where: Base-Base interactions energy: -65.190 where: short stacking energy: -24.485 Base-Backbone interact. energy: -0.390 local terms energy: -61.039263 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -5.490 Dist. restrs. and SS energy: 13.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -131.140774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.140774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.221298 (E_RNA) where: Base-Base interactions energy: -85.319 where: short stacking energy: -29.114 Base-Backbone interact. energy: -0.095 local terms energy: -47.806911 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -3.282 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -244.996151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.996151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.024420 (E_RNA) where: Base-Base interactions energy: -153.831 where: short stacking energy: -68.141 Base-Backbone interact. energy: -0.230 local terms energy: -90.963518 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -21.688 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: 3 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -210.888970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.888970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.452038 (E_RNA) where: Base-Base interactions energy: -131.847 where: short stacking energy: -53.724 Base-Backbone interact. energy: -0.171 local terms energy: -79.434409 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -10.200 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: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -194.258531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.258531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.004088 (E_RNA) where: Base-Base interactions energy: -119.540 where: short stacking energy: -43.656 Base-Backbone interact. energy: -0.483 local terms energy: -74.981183 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -181.480462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.480462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.924423 (E_RNA) where: Base-Base interactions energy: -116.589 where: short stacking energy: -49.257 Base-Backbone interact. energy: 0.085 local terms energy: -67.419581 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -7.464 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -159.835141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.835141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.364581 (E_RNA) where: Base-Base interactions energy: -96.871 where: short stacking energy: -39.295 Base-Backbone interact. energy: -0.361 local terms energy: -70.454171 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -13.472 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.321 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -154.972902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.972902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.541932 (E_RNA) where: Base-Base interactions energy: -104.189 where: short stacking energy: -32.600 Base-Backbone interact. energy: -0.382 local terms energy: -53.970871 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -4.319 flat angles P-C4'-P energy: -7.930 tors. eta vs tors. theta energy: -7.767 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -131.189802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.189802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.078084 (E_RNA) where: Base-Base interactions energy: -92.809 where: short stacking energy: -40.108 Base-Backbone interact. energy: -0.639 local terms energy: -44.992266 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -9.851 flat angles C4'-P-C4' energy: -5.051 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -129.312899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.312899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.570577 (E_RNA) where: Base-Base interactions energy: -81.866 where: short stacking energy: -31.110 Base-Backbone interact. energy: -0.525 local terms energy: -55.179493 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 8.258 (S_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: -240.466788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.466788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.657185 (E_RNA) where: Base-Base interactions energy: -156.918 where: short stacking energy: -70.531 Base-Backbone interact. energy: -0.079 local terms energy: -83.660098 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -198.722644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.722644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.624680 (E_RNA) where: Base-Base interactions energy: -131.757 where: short stacking energy: -54.787 Base-Backbone interact. energy: -0.438 local terms energy: -72.271316 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -206.166318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.166318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.448778 (E_RNA) where: Base-Base interactions energy: -140.460 where: short stacking energy: -51.207 Base-Backbone interact. energy: -0.087 local terms energy: -65.901650 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -188.238007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.238007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.739399 (E_RNA) where: Base-Base interactions energy: -129.030 where: short stacking energy: -46.190 Base-Backbone interact. energy: -0.287 local terms energy: -61.421576 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -8.970 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -162.533913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.533913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.388528 (E_RNA) where: Base-Base interactions energy: -104.108 where: short stacking energy: -34.865 Base-Backbone interact. energy: 0.013 local terms energy: -65.067642 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -167.409989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.409989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.604642 (E_RNA) where: Base-Base interactions energy: -115.113 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.292 local terms energy: -57.646335 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -3.836 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -128.172934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.172934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.739926 (E_RNA) where: Base-Base interactions energy: -84.474 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.547 local terms energy: -49.719112 where: bonds (distance) C4'-P energy: -7.802 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -9.156 Dist. restrs. and SS energy: 6.567 (S_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: 115 Temperature: 1.350000 Total energy: -133.764812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.764812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.840968 (E_RNA) where: Base-Base interactions energy: -86.894 where: short stacking energy: -44.382 Base-Backbone interact. energy: -0.260 local terms energy: -50.823285 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -226.035086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.035086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.456989 (E_RNA) where: Base-Base interactions energy: -150.373 where: short stacking energy: -69.727 Base-Backbone interact. energy: -0.125 local terms energy: -77.352172 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -202.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.837713 (E_RNA) where: Base-Base interactions energy: -124.680 where: short stacking energy: -53.316 Base-Backbone interact. energy: 3.335 local terms energy: -81.767249 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -212.680745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.680745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.805142 (E_RNA) where: Base-Base interactions energy: -135.196 where: short stacking energy: -55.972 Base-Backbone interact. energy: -0.013 local terms energy: -77.595829 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -13.624 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: 7 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -180.114047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.114047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.311166 (E_RNA) where: Base-Base interactions energy: -123.585 where: short stacking energy: -51.122 Base-Backbone interact. energy: -0.369 local terms energy: -59.357201 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -12.205 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -149.686670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.686670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.590233 (E_RNA) where: Base-Base interactions energy: -102.396 where: short stacking energy: -29.355 Base-Backbone interact. energy: -0.106 local terms energy: -51.088782 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -137.867871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.867871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.387700 (E_RNA) where: Base-Base interactions energy: -92.031 where: short stacking energy: -34.942 Base-Backbone interact. energy: -0.099 local terms energy: -54.304390 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -155.359766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.359766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.991894 (E_RNA) where: Base-Base interactions energy: -97.629 where: short stacking energy: -31.410 Base-Backbone interact. energy: -0.223 local terms energy: -60.634821 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -117.405133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.405133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.225480 (E_RNA) where: Base-Base interactions energy: -76.947 where: short stacking energy: -21.299 Base-Backbone interact. energy: 0.921 local terms energy: -46.408322 where: bonds (distance) C4'-P energy: -10.327 bonds (distance) P-C4' energy: -11.163 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 4.820 (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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -229.290533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.290533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.536262 (E_RNA) where: Base-Base interactions energy: -151.906 where: short stacking energy: -70.147 Base-Backbone interact. energy: -0.235 local terms energy: -77.666026 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.246 (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: 3 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -218.024942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.024942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.131013 (E_RNA) where: Base-Base interactions energy: -145.409 where: short stacking energy: -58.580 Base-Backbone interact. energy: -0.209 local terms energy: -72.513918 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -17.870 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -207.733653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.733653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.781416 (E_RNA) where: Base-Base interactions energy: -129.272 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.875 local terms energy: -78.781858 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -155.486514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.486514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.757036 (E_RNA) where: Base-Base interactions energy: -107.247 where: short stacking energy: -38.601 Base-Backbone interact. energy: -0.122 local terms energy: -52.388155 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -167.214374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.214374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.068131 (E_RNA) where: Base-Base interactions energy: -118.821 where: short stacking energy: -42.882 Base-Backbone interact. energy: -0.379 local terms energy: -50.868463 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -9.569 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -3.702 tors. eta vs tors. theta energy: -12.066 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -143.165383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.165383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.875737 (E_RNA) where: Base-Base interactions energy: -83.707 where: short stacking energy: -37.085 Base-Backbone interact. energy: -1.176 local terms energy: -65.992371 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -10.258 Dist. restrs. and SS energy: 7.710 (S_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: 117 Temperature: 1.285714 Total energy: -143.292946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.292946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.043238 (E_RNA) where: Base-Base interactions energy: -92.195 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.352 local terms energy: -52.495532 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -145.422246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.422246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.589921 (E_RNA) where: Base-Base interactions energy: -94.776 where: short stacking energy: -36.252 Base-Backbone interact. energy: -0.833 local terms energy: -56.980523 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -11.686 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -244.045792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.045792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.477543 (E_RNA) where: Base-Base interactions energy: -157.993 where: short stacking energy: -74.096 Base-Backbone interact. energy: -0.313 local terms energy: -86.171419 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -223.664718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.664718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.788551 (E_RNA) where: Base-Base interactions energy: -144.736 where: short stacking energy: -62.301 Base-Backbone interact. energy: -0.098 local terms energy: -78.954623 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -16.125 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: 1 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -195.317922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.317922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.543087 (E_RNA) where: Base-Base interactions energy: -132.004 where: short stacking energy: -50.300 Base-Backbone interact. energy: -0.632 local terms energy: -64.608050 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -159.368401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.368401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.364086 (E_RNA) where: Base-Base interactions energy: -109.135 where: short stacking energy: -39.442 Base-Backbone interact. energy: -0.026 local terms energy: -57.542398 where: bonds (distance) C4'-P energy: -8.915 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -175.048920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.048920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.001909 (E_RNA) where: Base-Base interactions energy: -111.814 where: short stacking energy: -52.089 Base-Backbone interact. energy: -0.922 local terms energy: -66.360555 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -10.936 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -13.855 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -142.966419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.966419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.155596 (E_RNA) where: Base-Base interactions energy: -88.823 where: short stacking energy: -30.415 Base-Backbone interact. energy: -0.949 local terms energy: -59.384192 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -122.375180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.375180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.439494 (E_RNA) where: Base-Base interactions energy: -71.345 where: short stacking energy: -19.484 Base-Backbone interact. energy: 0.076 local terms energy: -57.170800 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -138.082494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.082494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.174050 (E_RNA) where: Base-Base interactions energy: -87.284 where: short stacking energy: -34.781 Base-Backbone interact. energy: -0.594 local terms energy: -54.295876 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 4.092 (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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -242.244856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.244856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.843056 (E_RNA) where: Base-Base interactions energy: -156.508 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.461 local terms energy: -87.532644 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -23.734 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -221.224079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.224079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.421729 (E_RNA) where: Base-Base interactions energy: -145.540 where: short stacking energy: -59.747 Base-Backbone interact. energy: -0.332 local terms energy: -75.549736 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -210.303135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.303135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.579440 (E_RNA) where: Base-Base interactions energy: -142.820 where: short stacking energy: -60.127 Base-Backbone interact. energy: -0.600 local terms energy: -67.158858 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -163.448768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.448768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.349863 (E_RNA) where: Base-Base interactions energy: -104.394 where: short stacking energy: -44.002 Base-Backbone interact. energy: -0.484 local terms energy: -61.471168 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -10.915 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -144.843128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.843128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.440214 (E_RNA) where: Base-Base interactions energy: -101.135 where: short stacking energy: -37.383 Base-Backbone interact. energy: -0.300 local terms energy: -49.005151 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 5.597 (S_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: 119 Temperature: 1.221429 Total energy: -134.286634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.286634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.716696 (E_RNA) where: Base-Base interactions energy: -88.803 where: short stacking energy: -33.307 Base-Backbone interact. energy: -0.330 local terms energy: -48.959491 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -9.559 flat angles P-C4'-P energy: -8.020 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -121.271259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.271259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.511642 (E_RNA) where: Base-Base interactions energy: -76.635 where: short stacking energy: -27.761 Base-Backbone interact. energy: -0.624 local terms energy: -59.252741 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 15.240 (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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -143.961847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.961847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.802863 (E_RNA) where: Base-Base interactions energy: -98.389 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.495 local terms energy: -49.630733 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -216.200396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.200396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.243706 (E_RNA) where: Base-Base interactions energy: -141.930 where: short stacking energy: -58.536 Base-Backbone interact. energy: -0.465 local terms energy: -73.848559 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -235.302669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.302669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.584861 (E_RNA) where: Base-Base interactions energy: -155.964 where: short stacking energy: -72.175 Base-Backbone interact. energy: -0.639 local terms energy: -81.140193 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -212.138905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.138905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.246474 (E_RNA) where: Base-Base interactions energy: -141.776 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.679 local terms energy: -69.791188 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -12.300 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: 7 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -164.930041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.930041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.014065 (E_RNA) where: Base-Base interactions energy: -110.585 where: short stacking energy: -45.137 Base-Backbone interact. energy: -2.105 local terms energy: -58.324662 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -151.772720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.772720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.552407 (E_RNA) where: Base-Base interactions energy: -97.422 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.418 local terms energy: -55.792809 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -16.819 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 1.780 (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: 2 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -139.258467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.258467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.753700 (E_RNA) where: Base-Base interactions energy: -86.166 where: short stacking energy: -19.180 Base-Backbone interact. energy: -0.468 local terms energy: -61.119850 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -119.796690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.796690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.000961 (E_RNA) where: Base-Base interactions energy: -69.982 where: short stacking energy: -26.751 Base-Backbone interact. energy: -1.127 local terms energy: -59.309702 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 10.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -137.878704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.878704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.574466 (E_RNA) where: Base-Base interactions energy: -94.052 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.772 local terms energy: -46.301384 where: bonds (distance) C4'-P energy: -9.454 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -3.527 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -227.522127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.522127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.610072 (E_RNA) where: Base-Base interactions energy: -142.518 where: short stacking energy: -55.044 Base-Backbone interact. energy: -0.488 local terms energy: -84.981546 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -243.118503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.118503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.162231 (E_RNA) where: Base-Base interactions energy: -156.849 where: short stacking energy: -67.063 Base-Backbone interact. energy: -0.099 local terms energy: -86.214630 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -19.922 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -213.952657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.952657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.686033 (E_RNA) where: Base-Base interactions energy: -146.575 where: short stacking energy: -62.395 Base-Backbone interact. energy: 0.214 local terms energy: -68.325625 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -185.791481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.791481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.651463 (E_RNA) where: Base-Base interactions energy: -118.110 where: short stacking energy: -48.949 Base-Backbone interact. energy: 1.376 local terms energy: -70.917664 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -154.920241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.920241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.054012 (E_RNA) where: Base-Base interactions energy: -105.564 where: short stacking energy: -40.486 Base-Backbone interact. energy: -0.108 local terms energy: -53.651939 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -154.464942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.464942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.719260 (E_RNA) where: Base-Base interactions energy: -105.500 where: short stacking energy: -35.506 Base-Backbone interact. energy: 1.159 local terms energy: -55.378179 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -6.200 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 5.254 (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: 4 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -109.732173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.732173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.848888 (E_RNA) where: Base-Base interactions energy: -75.211 where: short stacking energy: -33.318 Base-Backbone interact. energy: -0.606 local terms energy: -49.031954 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -6.331 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -0.814 Dist. restrs. and SS energy: 15.117 (S_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: -119.427501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.427501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.903363 (E_RNA) where: Base-Base interactions energy: -72.964 where: short stacking energy: -31.128 Base-Backbone interact. energy: -0.896 local terms energy: -49.042952 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 3.476 (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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -236.771890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.771890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.909656 (E_RNA) where: Base-Base interactions energy: -153.261 where: short stacking energy: -69.943 Base-Backbone interact. energy: -0.396 local terms energy: -83.355184 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -227.572610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.572610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.103247 (E_RNA) where: Base-Base interactions energy: -149.105 where: short stacking energy: -58.444 Base-Backbone interact. energy: -1.000 local terms energy: -77.998346 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -18.299 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: 1 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -214.838751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.838751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.490817 (E_RNA) where: Base-Base interactions energy: -142.226 where: short stacking energy: -65.189 Base-Backbone interact. energy: -0.733 local terms energy: -72.531020 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -191.677666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.677666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.779400 (E_RNA) where: Base-Base interactions energy: -123.951 where: short stacking energy: -49.517 Base-Backbone interact. energy: -0.482 local terms energy: -70.346285 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -13.463 Dist. restrs. and SS energy: 3.102 (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: 122 Temperature: 1.157143 Total energy: -132.361726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.361726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.791831 (E_RNA) where: Base-Base interactions energy: -74.621 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.441 local terms energy: -62.856563 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 5.430 (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: 122 Temperature: 1.221429 Total energy: -143.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.478341 (E_RNA) where: Base-Base interactions energy: -96.196 where: short stacking energy: -39.089 Base-Backbone interact. energy: -1.447 local terms energy: -49.835226 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -133.940887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.940887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.695868 (E_RNA) where: Base-Base interactions energy: -71.716 where: short stacking energy: -26.946 Base-Backbone interact. energy: -0.679 local terms energy: -67.301079 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -117.958884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.958884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.263784 (E_RNA) where: Base-Base interactions energy: -82.794 where: short stacking energy: -33.614 Base-Backbone interact. energy: 0.774 local terms energy: -47.244480 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: 1.526 Dist. restrs. and SS energy: 11.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -249.088875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.088875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.148313 (E_RNA) where: Base-Base interactions energy: -159.049 where: short stacking energy: -72.463 Base-Backbone interact. energy: -0.185 local terms energy: -89.939537 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -222.755070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.755070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.133987 (E_RNA) where: Base-Base interactions energy: -151.906 where: short stacking energy: -60.073 Base-Backbone interact. energy: -0.648 local terms energy: -71.118494 where: bonds (distance) C4'-P energy: -11.081 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -202.485052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.485052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.334173 (E_RNA) where: Base-Base interactions energy: -139.524 where: short stacking energy: -59.201 Base-Backbone interact. energy: -0.783 local terms energy: -63.027186 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -4.576 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -19.021 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -173.750473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.750473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.239431 (E_RNA) where: Base-Base interactions energy: -116.627 where: short stacking energy: -48.463 Base-Backbone interact. energy: 0.615 local terms energy: -64.227883 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 6.489 (S_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: 123 Temperature: 1.157143 Total energy: -135.529016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.529016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.305784 (E_RNA) where: Base-Base interactions energy: -87.871 where: short stacking energy: -30.097 Base-Backbone interact. energy: -0.318 local terms energy: -53.116749 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -13.970 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 5.777 (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: 8 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -142.388444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.388444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.784230 (E_RNA) where: Base-Base interactions energy: -88.452 where: short stacking energy: -30.083 Base-Backbone interact. energy: -1.081 local terms energy: -58.250512 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -138.977432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.977432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.077570 (E_RNA) where: Base-Base interactions energy: -95.633 where: short stacking energy: -33.550 Base-Backbone interact. energy: 0.000 local terms energy: -48.885597 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -11.731 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -109.398686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.398686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.414349 (E_RNA) where: Base-Base interactions energy: -72.600 where: short stacking energy: -21.518 Base-Backbone interact. energy: 0.680 local terms energy: -43.985148 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -10.185 flat angles C4'-P-C4' energy: -10.672 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -250.375702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.375702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.805558 (E_RNA) where: Base-Base interactions energy: -160.252 where: short stacking energy: -73.251 Base-Backbone interact. energy: -0.166 local terms energy: -91.337797 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -232.322028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.322028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.627619 (E_RNA) where: Base-Base interactions energy: -153.692 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.325 local terms energy: -78.609932 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -17.966 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -176.269361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.269361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.185908 (E_RNA) where: Base-Base interactions energy: -116.040 where: short stacking energy: -40.557 Base-Backbone interact. energy: 0.157 local terms energy: -64.303148 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -11.280 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -207.908275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.908275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.341252 (E_RNA) where: Base-Base interactions energy: -143.297 where: short stacking energy: -58.097 Base-Backbone interact. energy: -0.601 local terms energy: -65.691246 where: bonds (distance) C4'-P energy: -9.032 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -158.283212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.283212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.357210 (E_RNA) where: Base-Base interactions energy: -98.530 where: short stacking energy: -37.409 Base-Backbone interact. energy: 2.618 local terms energy: -65.444803 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -130.818704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.818704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.605812 (E_RNA) where: Base-Base interactions energy: -82.589 where: short stacking energy: -19.702 Base-Backbone interact. energy: -0.169 local terms energy: -56.190401 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 7.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -114.980659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.980659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.560705 (E_RNA) where: Base-Base interactions energy: -78.258 where: short stacking energy: -33.919 Base-Backbone interact. energy: 1.251 local terms energy: -54.777981 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 12.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -111.233275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.233275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.469112 (E_RNA) where: Base-Base interactions energy: -68.724 where: short stacking energy: -32.515 Base-Backbone interact. energy: -0.216 local terms energy: -49.529317 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -9.811 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -245.659775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.659775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.857475 (E_RNA) where: Base-Base interactions energy: -163.335 where: short stacking energy: -74.684 Base-Backbone interact. energy: -0.073 local terms energy: -82.519070 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -221.076463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.076463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.437264 (E_RNA) where: Base-Base interactions energy: -148.883 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.543 local terms energy: -72.011455 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -11.218 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -17.389 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: 7 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -190.233949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.233949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.893657 (E_RNA) where: Base-Base interactions energy: -131.908 where: short stacking energy: -55.894 Base-Backbone interact. energy: -0.150 local terms energy: -61.835044 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -10.866 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -13.290 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -203.405689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.405689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.294171 (E_RNA) where: Base-Base interactions energy: -131.832 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.393 local terms energy: -72.068699 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -9.914 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -158.284940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.284940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.885851 (E_RNA) where: Base-Base interactions energy: -97.357 where: short stacking energy: -38.748 Base-Backbone interact. energy: -0.643 local terms energy: -63.886401 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -12.767 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -139.120609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.120609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.393991 (E_RNA) where: Base-Base interactions energy: -97.281 where: short stacking energy: -30.631 Base-Backbone interact. energy: 0.622 local terms energy: -52.803653 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -148.756509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.756509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.799431 (E_RNA) where: Base-Base interactions energy: -93.162 where: short stacking energy: -33.117 Base-Backbone interact. energy: -0.424 local terms energy: -57.213764 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -10.009 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -74.779173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.779173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.152843 (E_RNA) where: Base-Base interactions energy: -49.792 where: short stacking energy: -19.959 Base-Backbone interact. energy: -0.074 local terms energy: -37.828956 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -4.168 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: 3.319 Dist. restrs. and SS energy: 12.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -256.784074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.784074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.944856 (E_RNA) where: Base-Base interactions energy: -173.718 where: short stacking energy: -79.350 Base-Backbone interact. energy: -0.122 local terms energy: -83.230840 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -221.370679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.370679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.826430 (E_RNA) where: Base-Base interactions energy: -147.768 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.501 local terms energy: -73.557587 where: bonds (distance) C4'-P energy: -9.446 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -16.515 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: 7 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -185.287996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.287996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.715352 (E_RNA) where: Base-Base interactions energy: -125.232 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.093 local terms energy: -64.390731 where: bonds (distance) C4'-P energy: -6.911 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -181.767468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.767468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.654165 (E_RNA) where: Base-Base interactions energy: -127.946 where: short stacking energy: -51.405 Base-Backbone interact. energy: -0.567 local terms energy: -55.141112 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -10.692 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -150.432399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.432399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.933297 (E_RNA) where: Base-Base interactions energy: -91.201 where: short stacking energy: -36.606 Base-Backbone interact. energy: -0.443 local terms energy: -63.289203 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -140.281945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.281945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.842247 (E_RNA) where: Base-Base interactions energy: -90.044 where: short stacking energy: -34.207 Base-Backbone interact. energy: -0.216 local terms energy: -60.667452 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -11.749 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -153.613515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.613515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.857913 (E_RNA) where: Base-Base interactions energy: -100.704 where: short stacking energy: -41.614 Base-Backbone interact. energy: -0.417 local terms energy: -54.346592 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -8.491 flat angles C4'-P-C4' energy: -10.363 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -79.505451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.505451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.173754 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -21.380 Base-Backbone interact. energy: -0.098 local terms energy: -44.071204 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -7.055 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: 2.148 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -240.160168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.160168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.160168 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.041 local terms energy: -79.064679 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -4.920 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -217.566363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.566363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.775024 (E_RNA) where: Base-Base interactions energy: -143.072 where: short stacking energy: -61.198 Base-Backbone interact. energy: -0.247 local terms energy: -75.219899 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -197.945075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.945075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.706620 (E_RNA) where: Base-Base interactions energy: -127.625 where: short stacking energy: -46.112 Base-Backbone interact. energy: -0.634 local terms energy: -73.447279 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -187.961453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.961453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.553019 (E_RNA) where: Base-Base interactions energy: -119.354 where: short stacking energy: -38.875 Base-Backbone interact. energy: 0.142 local terms energy: -70.340402 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -127.892181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.892181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.882781 (E_RNA) where: Base-Base interactions energy: -78.023 where: short stacking energy: -37.109 Base-Backbone interact. energy: -0.566 local terms energy: -56.294526 where: bonds (distance) C4'-P energy: -10.261 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 6.991 (S_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: 127 Temperature: 1.221429 Total energy: -122.471725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.471725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.478183 (E_RNA) where: Base-Base interactions energy: -66.812 where: short stacking energy: -25.840 Base-Backbone interact. energy: -0.305 local terms energy: -58.984495 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -11.403 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -122.474797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.474797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.311426 (E_RNA) where: Base-Base interactions energy: -82.543 where: short stacking energy: -32.014 Base-Backbone interact. energy: -0.042 local terms energy: -49.727076 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -4.421 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -5.730 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -127.348157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.348157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.998567 (E_RNA) where: Base-Base interactions energy: -70.266 where: short stacking energy: -18.497 Base-Backbone interact. energy: -0.272 local terms energy: -61.879863 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -248.990090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.990090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.162251 (E_RNA) where: Base-Base interactions energy: -166.716 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.131 local terms energy: -84.149033 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -234.612095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.612095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.637237 (E_RNA) where: Base-Base interactions energy: -152.382 where: short stacking energy: -64.903 Base-Backbone interact. energy: -0.311 local terms energy: -82.152573 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -18.924 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -195.691168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.691168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.518125 (E_RNA) where: Base-Base interactions energy: -137.061 where: short stacking energy: -53.358 Base-Backbone interact. energy: -0.557 local terms energy: -62.899929 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -9.347 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 4.827 (S_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: 128 Temperature: 1.092857 Total energy: -177.737250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.737250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.475176 (E_RNA) where: Base-Base interactions energy: -115.444 where: short stacking energy: -41.880 Base-Backbone interact. energy: -0.880 local terms energy: -64.151705 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -12.468 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -9.049 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -189.017887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.017887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.566169 (E_RNA) where: Base-Base interactions energy: -120.640 where: short stacking energy: -50.886 Base-Backbone interact. energy: -0.745 local terms energy: -71.213383 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -17.224 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -113.370573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.370573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.927385 (E_RNA) where: Base-Base interactions energy: -72.543 where: short stacking energy: -33.855 Base-Backbone interact. energy: -0.794 local terms energy: -47.589928 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -6.429 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -4.497 Dist. restrs. and SS energy: 7.557 (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: 5 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -94.192957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.192957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.175122 (E_RNA) where: Base-Base interactions energy: -66.889 where: short stacking energy: -27.411 Base-Backbone interact. energy: -0.099 local terms energy: -37.357255 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 8.982 (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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -86.819226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.819226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.838836 (E_RNA) where: Base-Base interactions energy: -55.723 where: short stacking energy: -23.303 Base-Backbone interact. energy: -0.369 local terms energy: -53.747127 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -4.076 Dist. restrs. and SS energy: 23.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -251.578005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.578005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.639500 (E_RNA) where: Base-Base interactions energy: -165.226 where: short stacking energy: -75.804 Base-Backbone interact. energy: -0.175 local terms energy: -86.956963 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -227.189646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.189646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.269622 (E_RNA) where: Base-Base interactions energy: -155.727 where: short stacking energy: -71.530 Base-Backbone interact. energy: -0.543 local terms energy: -71.346480 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -192.903375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.903375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.127243 (E_RNA) where: Base-Base interactions energy: -126.984 where: short stacking energy: -48.476 Base-Backbone interact. energy: -0.375 local terms energy: -69.768462 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -11.670 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -198.069822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.069822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.383108 (E_RNA) where: Base-Base interactions energy: -133.056 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.585 local terms energy: -65.163667 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.313 (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: 1 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -182.124196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.669815 (E_RNA) where: Base-Base interactions energy: -117.032 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.637 local terms energy: -68.001015 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -123.206613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.206613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.299311 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -21.162 Base-Backbone interact. energy: -0.498 local terms energy: -54.960577 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -100.016699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.016699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.705269 (E_RNA) where: Base-Base interactions energy: -59.832 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.677 local terms energy: -53.196602 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 13.689 (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: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -94.738115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.738115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.806036 (E_RNA) where: Base-Base interactions energy: -60.248 where: short stacking energy: -11.083 Base-Backbone interact. energy: -0.501 local terms energy: -45.677787 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -235.900270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.900270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.974801 (E_RNA) where: Base-Base interactions energy: -154.645 where: short stacking energy: -63.320 Base-Backbone interact. energy: -0.501 local terms energy: -80.871763 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -232.719798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.719798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.776454 (E_RNA) where: Base-Base interactions energy: -145.783 where: short stacking energy: -61.908 Base-Backbone interact. energy: -0.117 local terms energy: -87.459508 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -21.909 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: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -203.275333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.275333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.604002 (E_RNA) where: Base-Base interactions energy: -136.529 where: short stacking energy: -60.951 Base-Backbone interact. energy: -0.312 local terms energy: -71.763515 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -12.925 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -185.966388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.966388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.452583 (E_RNA) where: Base-Base interactions energy: -123.039 where: short stacking energy: -44.232 Base-Backbone interact. energy: 0.901 local terms energy: -65.964813 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -178.918403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.918403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.656913 (E_RNA) where: Base-Base interactions energy: -113.640 where: short stacking energy: -42.166 Base-Backbone interact. energy: -0.376 local terms energy: -65.640999 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -8.055 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: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -153.731115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.731115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.708315 (E_RNA) where: Base-Base interactions energy: -91.955 where: short stacking energy: -34.290 Base-Backbone interact. energy: 0.192 local terms energy: -65.945410 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 3.977 (S_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: 130 Temperature: 1.285714 Total energy: -118.231651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.231651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.825864 (E_RNA) where: Base-Base interactions energy: -74.197 where: short stacking energy: -36.586 Base-Backbone interact. energy: -0.670 local terms energy: -51.116794 where: bonds (distance) C4'-P energy: -9.784 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -2.624 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 7.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -86.478897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.478897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.150455 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -15.654 Base-Backbone interact. energy: 0.252 local terms energy: -50.068385 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -12.850 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 8.672 (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: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -241.048581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.048581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.275778 (E_RNA) where: Base-Base interactions energy: -162.456 where: short stacking energy: -67.940 Base-Backbone interact. energy: -0.253 local terms energy: -79.050542 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -13.057 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -223.809375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.809375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.925453 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -61.839 Base-Backbone interact. energy: -0.145 local terms energy: -78.960655 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -185.770896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.770896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.716530 (E_RNA) where: Base-Base interactions energy: -125.838 where: short stacking energy: -55.192 Base-Backbone interact. energy: -0.448 local terms energy: -66.430037 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -7.755 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -201.639624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.639624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.370887 (E_RNA) where: Base-Base interactions energy: -136.425 where: short stacking energy: -58.972 Base-Backbone interact. energy: 0.686 local terms energy: -67.627733 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -185.170086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.170086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.282036 (E_RNA) where: Base-Base interactions energy: -121.737 where: short stacking energy: -50.649 Base-Backbone interact. energy: -0.773 local terms energy: -64.513740 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -126.051667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.051667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.254067 (E_RNA) where: Base-Base interactions energy: -71.393 where: short stacking energy: -29.202 Base-Backbone interact. energy: -0.292 local terms energy: -62.568960 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -5.170 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -135.627146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.627146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.597154 (E_RNA) where: Base-Base interactions energy: -84.293 where: short stacking energy: -33.934 Base-Backbone interact. energy: 0.417 local terms energy: -57.720914 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -76.875984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.875984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.699768 (E_RNA) where: Base-Base interactions energy: -52.362 where: short stacking energy: -19.726 Base-Backbone interact. energy: -0.203 local terms energy: -37.353804 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -3.241 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -1.261 Dist. restrs. and SS energy: 12.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -236.210399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.210399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.291167 (E_RNA) where: Base-Base interactions energy: -152.985 where: short stacking energy: -67.547 Base-Backbone interact. energy: -0.151 local terms energy: -83.216440 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -20.390 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -229.140327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.140327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.254179 (E_RNA) where: Base-Base interactions energy: -145.779 where: short stacking energy: -57.430 Base-Backbone interact. energy: -0.351 local terms energy: -83.267187 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -209.737647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.737647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.998302 (E_RNA) where: Base-Base interactions energy: -145.932 where: short stacking energy: -59.098 Base-Backbone interact. energy: -0.635 local terms energy: -63.431068 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -10.690 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: 132 Temperature: 1.092857 Total energy: -183.255711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.255711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.784907 (E_RNA) where: Base-Base interactions energy: -122.089 where: short stacking energy: -52.714 Base-Backbone interact. energy: 0.616 local terms energy: -66.718856 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -122.151963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.151963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.645976 (E_RNA) where: Base-Base interactions energy: -70.854 where: short stacking energy: -39.999 Base-Backbone interact. energy: 0.364 local terms energy: -58.155419 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -173.823740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.823740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.947183 (E_RNA) where: Base-Base interactions energy: -116.636 where: short stacking energy: -42.711 Base-Backbone interact. energy: 0.092 local terms energy: -60.517321 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -2.755 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -99.275911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.275911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.050772 (E_RNA) where: Base-Base interactions energy: -56.066 where: short stacking energy: -22.690 Base-Backbone interact. energy: 0.521 local terms energy: -54.506609 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -8.459 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 10.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -88.307585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.307585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.333079 (E_RNA) where: Base-Base interactions energy: -54.927 where: short stacking energy: -19.971 Base-Backbone interact. energy: 0.428 local terms energy: -46.818581 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -239.394558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.394558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.736999 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -68.594 Base-Backbone interact. energy: -0.221 local terms energy: -87.264495 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -212.318484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.318484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.677111 (E_RNA) where: Base-Base interactions energy: -143.906 where: short stacking energy: -55.436 Base-Backbone interact. energy: 1.064 local terms energy: -69.912653 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -11.704 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -215.268602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.268602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.343581 (E_RNA) where: Base-Base interactions energy: -143.805 where: short stacking energy: -57.804 Base-Backbone interact. energy: -0.725 local terms energy: -70.813732 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -186.403870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.403870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.939498 (E_RNA) where: Base-Base interactions energy: -123.445 where: short stacking energy: -51.423 Base-Backbone interact. energy: 0.420 local terms energy: -67.037271 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -13.048 Dist. restrs. and SS energy: 3.536 (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: 5 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -146.328865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.328865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.489663 (E_RNA) where: Base-Base interactions energy: -93.626 where: short stacking energy: -28.571 Base-Backbone interact. energy: -0.364 local terms energy: -58.349145 where: bonds (distance) C4'-P energy: -12.635 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 5.161 (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: 1 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -162.673053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.673053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.605506 (E_RNA) where: Base-Base interactions energy: -108.470 where: short stacking energy: -37.178 Base-Backbone interact. energy: -0.193 local terms energy: -55.924007 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -12.618 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -10.626 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -105.518326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.518326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.106080 (E_RNA) where: Base-Base interactions energy: -58.069 where: short stacking energy: -18.478 Base-Backbone interact. energy: -0.516 local terms energy: -56.167445 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: 0.344 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -90.988106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.988106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.745392 (E_RNA) where: Base-Base interactions energy: -50.484 where: short stacking energy: -16.664 Base-Backbone interact. energy: 1.529 local terms energy: -53.790375 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 11.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -239.591055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.591055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.770356 (E_RNA) where: Base-Base interactions energy: -155.756 where: short stacking energy: -70.096 Base-Backbone interact. energy: -0.368 local terms energy: -84.251424 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -210.187804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.187804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.736826 (E_RNA) where: Base-Base interactions energy: -143.412 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.259 local terms energy: -67.267977 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -181.899602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.899602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.378639 (E_RNA) where: Base-Base interactions energy: -116.166 where: short stacking energy: -49.234 Base-Backbone interact. energy: -0.933 local terms energy: -70.920539 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -204.600314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.600314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.096643 (E_RNA) where: Base-Base interactions energy: -139.781 where: short stacking energy: -54.625 Base-Backbone interact. energy: 0.000 local terms energy: -65.315815 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -158.509516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.509516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.460910 (E_RNA) where: Base-Base interactions energy: -101.063 where: short stacking energy: -31.740 Base-Backbone interact. energy: -0.308 local terms energy: -60.983364 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -155.695827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.695827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.241573 (E_RNA) where: Base-Base interactions energy: -101.219 where: short stacking energy: -29.259 Base-Backbone interact. energy: 1.044 local terms energy: -57.226933 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -99.589270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.589270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.548600 (E_RNA) where: Base-Base interactions energy: -69.563 where: short stacking energy: -23.920 Base-Backbone interact. energy: 0.656 local terms energy: -40.558863 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -9.417 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: 5.747 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -99.831910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.831910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525890 (E_RNA) where: Base-Base interactions energy: -68.773 where: short stacking energy: -18.183 Base-Backbone interact. energy: -0.800 local terms energy: -35.668045 where: bonds (distance) C4'-P energy: -6.552 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -10.034 flat angles P-C4'-P energy: -2.122 tors. eta vs tors. theta energy: 0.971 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -248.354125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.354125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.404929 (E_RNA) where: Base-Base interactions energy: -165.452 where: short stacking energy: -77.553 Base-Backbone interact. energy: -0.228 local terms energy: -84.059172 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -21.046 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -212.958987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.958987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.636249 (E_RNA) where: Base-Base interactions energy: -139.496 where: short stacking energy: -54.222 Base-Backbone interact. energy: -0.625 local terms energy: -73.590653 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -195.993577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.993577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.385187 (E_RNA) where: Base-Base interactions energy: -125.770 where: short stacking energy: -53.025 Base-Backbone interact. energy: -0.259 local terms energy: -75.983366 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -204.462445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.462445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.673289 (E_RNA) where: Base-Base interactions energy: -130.873 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.370 local terms energy: -74.516466 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -13.130 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -151.239279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.239279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.273942 (E_RNA) where: Base-Base interactions energy: -97.070 where: short stacking energy: -38.003 Base-Backbone interact. energy: -0.333 local terms energy: -55.871530 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -202.552635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.552635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.877110 (E_RNA) where: Base-Base interactions energy: -140.383 where: short stacking energy: -53.448 Base-Backbone interact. energy: -0.040 local terms energy: -62.453583 where: bonds (distance) C4'-P energy: -11.686 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -12.303 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -9.779 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: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -97.561434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.561434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.941345 (E_RNA) where: Base-Base interactions energy: -56.861 where: short stacking energy: -28.969 Base-Backbone interact. energy: 0.647 local terms energy: -53.726806 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -9.703 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 12.380 (S_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: -102.545307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.545307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.393780 (E_RNA) where: Base-Base interactions energy: -66.275 where: short stacking energy: -14.961 Base-Backbone interact. energy: -0.946 local terms energy: -43.479897 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: 2.038 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -217.035859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.035859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702403 (E_RNA) where: Base-Base interactions energy: -150.411 where: short stacking energy: -57.594 Base-Backbone interact. energy: -0.647 local terms energy: -67.911217 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -244.758565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.758565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.921485 (E_RNA) where: Base-Base interactions energy: -159.484 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.222 local terms energy: -86.031699 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -217.770439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.770439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.378859 (E_RNA) where: Base-Base interactions energy: -141.431 where: short stacking energy: -55.709 Base-Backbone interact. energy: -0.360 local terms energy: -76.846422 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.608 (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: 7 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -196.156616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.156616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.695189 (E_RNA) where: Base-Base interactions energy: -134.251 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.056 local terms energy: -65.646261 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -211.484096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.484096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.066276 (E_RNA) where: Base-Base interactions energy: -140.618 where: short stacking energy: -52.638 Base-Backbone interact. energy: 2.441 local terms energy: -73.888548 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -143.944116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.944116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.907855 (E_RNA) where: Base-Base interactions energy: -98.487 where: short stacking energy: -31.103 Base-Backbone interact. energy: -0.743 local terms energy: -49.380347 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -2.755 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 3.964 (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: 2 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -85.935635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.935635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.675036 (E_RNA) where: Base-Base interactions energy: -43.332 where: short stacking energy: -14.826 Base-Backbone interact. energy: -0.587 local terms energy: -54.146036 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 11.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -97.523294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.523294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.158191 (E_RNA) where: Base-Base interactions energy: -75.405 where: short stacking energy: -29.593 Base-Backbone interact. energy: -0.141 local terms energy: -32.612205 where: bonds (distance) C4'-P energy: -6.825 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: 3.132 Dist. restrs. and SS energy: 10.635 (S_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: 137 Temperature: 0.900000 Total energy: -218.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.138654 (E_RNA) where: Base-Base interactions energy: -142.950 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.674 local terms energy: -75.615552 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -245.396123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.396123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.664291 (E_RNA) where: Base-Base interactions energy: -164.457 where: short stacking energy: -76.936 Base-Backbone interact. energy: -0.194 local terms energy: -81.253552 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -215.426314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.426314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.460242 (E_RNA) where: Base-Base interactions energy: -145.306 where: short stacking energy: -62.642 Base-Backbone interact. energy: 0.249 local terms energy: -70.403553 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -222.701000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.701000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.836617 (E_RNA) where: Base-Base interactions energy: -149.861 where: short stacking energy: -65.767 Base-Backbone interact. energy: -0.692 local terms energy: -72.283759 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -14.943 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -193.579304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.579304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.762984 (E_RNA) where: Base-Base interactions energy: -131.843 where: short stacking energy: -50.227 Base-Backbone interact. energy: -0.714 local terms energy: -65.050038 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -145.823812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.823812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.547188 (E_RNA) where: Base-Base interactions energy: -89.050 where: short stacking energy: -30.005 Base-Backbone interact. energy: -0.788 local terms energy: -62.231251 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -107.315807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.315807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.647274 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -34.838 Base-Backbone interact. energy: 0.257 local terms energy: -53.410982 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 11.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -92.878059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.878059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.471873 (E_RNA) where: Base-Base interactions energy: -59.374 where: short stacking energy: -16.365 Base-Backbone interact. energy: 2.519 local terms energy: -44.858026 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -0.607 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -241.671689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.671689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.829010 (E_RNA) where: Base-Base interactions energy: -155.015 where: short stacking energy: -63.269 Base-Backbone interact. energy: -0.266 local terms energy: -88.180095 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -227.783944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.783944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.221918 (E_RNA) where: Base-Base interactions energy: -149.844 where: short stacking energy: -64.206 Base-Backbone interact. energy: -0.366 local terms energy: -78.940955 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -218.512249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.512249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.692847 (E_RNA) where: Base-Base interactions energy: -139.227 where: short stacking energy: -51.644 Base-Backbone interact. energy: -0.877 local terms energy: -78.588697 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -16.348 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: 5 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -224.515500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.515500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.065114 (E_RNA) where: Base-Base interactions energy: -154.008 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.742 local terms energy: -70.315430 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -14.544 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -182.343732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.343732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.855863 (E_RNA) where: Base-Base interactions energy: -124.537 where: short stacking energy: -55.309 Base-Backbone interact. energy: -0.374 local terms energy: -61.090662 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -150.415778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.415778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.747076 (E_RNA) where: Base-Base interactions energy: -96.433 where: short stacking energy: -37.792 Base-Backbone interact. energy: 0.034 local terms energy: -56.455953 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -99.891912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.891912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.374983 (E_RNA) where: Base-Base interactions energy: -70.863 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.295 local terms energy: -41.860437 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -6.545 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 12.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -102.567441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.567441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.923819 (E_RNA) where: Base-Base interactions energy: -67.241 where: short stacking energy: -24.927 Base-Backbone interact. energy: -0.324 local terms energy: -43.681115 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -9.879 flat angles P-C4'-P energy: -0.426 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -250.524219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.524219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.691273 (E_RNA) where: Base-Base interactions energy: -162.304 where: short stacking energy: -72.710 Base-Backbone interact. energy: -0.236 local terms energy: -88.205872 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -217.522218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.522218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.639861 (E_RNA) where: Base-Base interactions energy: -140.340 where: short stacking energy: -55.027 Base-Backbone interact. energy: 0.126 local terms energy: -77.425312 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -224.474839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.474839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.490889 (E_RNA) where: Base-Base interactions energy: -152.871 where: short stacking energy: -59.637 Base-Backbone interact. energy: 1.216 local terms energy: -72.835949 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -14.756 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: 5 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -212.250366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.250366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.633824 (E_RNA) where: Base-Base interactions energy: -142.949 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.673 local terms energy: -69.011662 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -12.503 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: 7 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -175.138230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.138230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.699612 (E_RNA) where: Base-Base interactions energy: -113.624 where: short stacking energy: -47.782 Base-Backbone interact. energy: -1.484 local terms energy: -65.133674 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -131.030167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.030167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.613527 (E_RNA) where: Base-Base interactions energy: -89.524 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.815 local terms energy: -46.275082 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 5.583 (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: 8 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -99.282260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.282260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.853234 (E_RNA) where: Base-Base interactions energy: -70.841 where: short stacking energy: -23.776 Base-Backbone interact. energy: -0.257 local terms energy: -40.755399 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -4.940 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 12.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -93.972041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.972041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.332424 (E_RNA) where: Base-Base interactions energy: -55.920 where: short stacking energy: -29.526 Base-Backbone interact. energy: -1.126 local terms energy: -49.758271 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -0.866 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -248.603769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.603769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.625405 (E_RNA) where: Base-Base interactions energy: -159.897 where: short stacking energy: -76.200 Base-Backbone interact. energy: 0.086 local terms energy: -88.900805 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -226.502556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.502556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.613225 (E_RNA) where: Base-Base interactions energy: -146.573 where: short stacking energy: -59.208 Base-Backbone interact. energy: -0.383 local terms energy: -79.662753 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -214.058090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.058090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.345160 (E_RNA) where: Base-Base interactions energy: -147.371 where: short stacking energy: -60.323 Base-Backbone interact. energy: -0.657 local terms energy: -66.317352 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -13.761 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: 3 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -209.662991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.703304 (E_RNA) where: Base-Base interactions energy: -136.941 where: short stacking energy: -54.379 Base-Backbone interact. energy: -0.520 local terms energy: -72.242204 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -13.993 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: 7 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -161.593209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.593209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.477860 (E_RNA) where: Base-Base interactions energy: -108.281 where: short stacking energy: -33.065 Base-Backbone interact. energy: -0.633 local terms energy: -55.584028 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -10.103 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -126.277115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.277115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.942083 (E_RNA) where: Base-Base interactions energy: -94.002 where: short stacking energy: -34.345 Base-Backbone interact. energy: -0.365 local terms energy: -34.575335 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -1.354 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -143.839000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.839000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.538272 (E_RNA) where: Base-Base interactions energy: -94.111 where: short stacking energy: -33.452 Base-Backbone interact. energy: -0.013 local terms energy: -57.413878 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 7.699 (S_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: 140 Temperature: 1.350000 Total energy: -96.727956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.727956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.463704 (E_RNA) where: Base-Base interactions energy: -52.158 where: short stacking energy: -14.195 Base-Backbone interact. energy: -0.760 local terms energy: -53.711801 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -10.095 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 9.736 (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: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -242.975775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.975775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.622055 (E_RNA) where: Base-Base interactions energy: -162.994 where: short stacking energy: -74.215 Base-Backbone interact. energy: -0.915 local terms energy: -79.712864 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -216.007825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.007825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.233013 (E_RNA) where: Base-Base interactions energy: -134.596 where: short stacking energy: -52.362 Base-Backbone interact. energy: -0.032 local terms energy: -82.206203 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -214.300956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.300956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.320409 (E_RNA) where: Base-Base interactions energy: -142.940 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.519 local terms energy: -71.113506 where: bonds (distance) C4'-P energy: -8.478 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -226.290251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.290251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.378735 (E_RNA) where: Base-Base interactions energy: -149.304 where: short stacking energy: -61.010 Base-Backbone interact. energy: -0.641 local terms energy: -76.433540 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -17.874 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -168.297374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.297374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.054304 (E_RNA) where: Base-Base interactions energy: -108.984 where: short stacking energy: -44.413 Base-Backbone interact. energy: -0.577 local terms energy: -67.493462 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 8.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -159.264168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.264168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.271570 (E_RNA) where: Base-Base interactions energy: -105.902 where: short stacking energy: -46.943 Base-Backbone interact. energy: -0.181 local terms energy: -61.188251 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -12.092 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -10.908 Dist. restrs. and SS energy: 8.007 (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: 1 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -138.882861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.882861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.270248 (E_RNA) where: Base-Base interactions energy: -88.114 where: short stacking energy: -33.328 Base-Backbone interact. energy: -0.871 local terms energy: -53.284896 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -76.184928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.184928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.721470 (E_RNA) where: Base-Base interactions energy: -32.080 where: short stacking energy: -20.967 Base-Backbone interact. energy: -0.937 local terms energy: -57.705151 where: bonds (distance) C4'-P energy: -10.326 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -5.803 Dist. restrs. and SS energy: 14.537 (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: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -222.990555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.990555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.117901 (E_RNA) where: Base-Base interactions energy: -154.058 where: short stacking energy: -63.919 Base-Backbone interact. energy: -0.325 local terms energy: -68.734762 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -12.100 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: 6 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -223.317816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.317816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.583486 (E_RNA) where: Base-Base interactions energy: -147.463 where: short stacking energy: -65.031 Base-Backbone interact. energy: -0.269 local terms energy: -76.844683 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -210.948303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.948303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.666218 (E_RNA) where: Base-Base interactions energy: -141.470 where: short stacking energy: -65.358 Base-Backbone interact. energy: -0.469 local terms energy: -70.727817 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -11.257 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -200.246016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.246016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.807003 (E_RNA) where: Base-Base interactions energy: -133.710 where: short stacking energy: -51.785 Base-Backbone interact. energy: -0.347 local terms energy: -66.749916 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -12.846 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -168.312456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.312456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.008546 (E_RNA) where: Base-Base interactions energy: -106.875 where: short stacking energy: -41.125 Base-Backbone interact. energy: -1.659 local terms energy: -64.028502 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -5.339 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -139.772994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.772994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.051706 (E_RNA) where: Base-Base interactions energy: -94.427 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.285 local terms energy: -50.339444 where: bonds (distance) C4'-P energy: -9.166 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -6.660 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -136.197215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.197215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.566490 (E_RNA) where: Base-Base interactions energy: -85.271 where: short stacking energy: -30.261 Base-Backbone interact. energy: -0.901 local terms energy: -53.394310 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -9.649 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -131.933411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.933411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.822430 (E_RNA) where: Base-Base interactions energy: -84.792 where: short stacking energy: -39.642 Base-Backbone interact. energy: 3.046 local terms energy: -59.962379 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -216.587579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.587579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.158083 (E_RNA) where: Base-Base interactions energy: -145.746 where: short stacking energy: -61.835 Base-Backbone interact. energy: -0.387 local terms energy: -71.024580 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -228.251316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.251316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.809904 (E_RNA) where: Base-Base interactions energy: -152.816 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.290 local terms energy: -79.655306 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.952 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -226.266721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.266721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.408180 (E_RNA) where: Base-Base interactions energy: -149.342 where: short stacking energy: -65.355 Base-Backbone interact. energy: -0.078 local terms energy: -76.988019 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -179.644744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.644744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.405757 (E_RNA) where: Base-Base interactions energy: -108.992 where: short stacking energy: -41.056 Base-Backbone interact. energy: -1.203 local terms energy: -73.450351 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -192.772114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.772114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.516516 (E_RNA) where: Base-Base interactions energy: -123.580 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.982 local terms energy: -68.954494 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -15.438 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -126.804094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.804094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.871412 (E_RNA) where: Base-Base interactions energy: -92.533 where: short stacking energy: -27.670 Base-Backbone interact. energy: -0.019 local terms energy: -44.319373 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -128.209149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.209149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.250342 (E_RNA) where: Base-Base interactions energy: -88.916 where: short stacking energy: -32.094 Base-Backbone interact. energy: -0.699 local terms energy: -43.635116 where: bonds (distance) C4'-P energy: -10.557 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -6.432 flat angles P-C4'-P energy: -4.261 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -124.004484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.004484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.286215 (E_RNA) where: Base-Base interactions energy: -76.285 where: short stacking energy: -31.250 Base-Backbone interact. energy: -0.614 local terms energy: -58.387727 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -1.516 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 11.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -239.576083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.576083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.672103 (E_RNA) where: Base-Base interactions energy: -154.623 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.020 local terms energy: -85.029001 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -226.524187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.524187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.679653 (E_RNA) where: Base-Base interactions energy: -152.200 where: short stacking energy: -63.023 Base-Backbone interact. energy: -0.301 local terms energy: -74.179300 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -195.222486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.222486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.083373 (E_RNA) where: Base-Base interactions energy: -131.960 where: short stacking energy: -57.021 Base-Backbone interact. energy: -0.960 local terms energy: -65.562423 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -10.068 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -219.384592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.384592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.437197 (E_RNA) where: Base-Base interactions energy: -143.310 where: short stacking energy: -58.746 Base-Backbone interact. energy: -0.112 local terms energy: -76.014656 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -17.717 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: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -201.963467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.963467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.055401 (E_RNA) where: Base-Base interactions energy: -131.834 where: short stacking energy: -51.221 Base-Backbone interact. energy: 0.697 local terms energy: -70.918135 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -15.076 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: 144 Temperature: 1.221429 Total energy: -132.537995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.537995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.398861 (E_RNA) where: Base-Base interactions energy: -80.376 where: short stacking energy: -34.354 Base-Backbone interact. energy: 1.179 local terms energy: -65.520054 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -124.048322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.048322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.078696 (E_RNA) where: Base-Base interactions energy: -84.602 where: short stacking energy: -30.430 Base-Backbone interact. energy: 0.472 local terms energy: -53.567340 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 9.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -134.074937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.074937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.653244 (E_RNA) where: Base-Base interactions energy: -85.213 where: short stacking energy: -28.267 Base-Backbone interact. energy: -1.219 local terms energy: -53.354407 where: bonds (distance) C4'-P energy: -8.284 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -8.041 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -235.960346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.960346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.208575 (E_RNA) where: Base-Base interactions energy: -152.926 where: short stacking energy: -69.851 Base-Backbone interact. energy: -0.143 local terms energy: -83.577699 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -223.748836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.748836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.775625 (E_RNA) where: Base-Base interactions energy: -142.930 where: short stacking energy: -53.276 Base-Backbone interact. energy: 2.043 local terms energy: -83.348797 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -187.180872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.180872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.154216 (E_RNA) where: Base-Base interactions energy: -123.172 where: short stacking energy: -44.134 Base-Backbone interact. energy: -0.762 local terms energy: -68.001432 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -219.847484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.847484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.965120 (E_RNA) where: Base-Base interactions energy: -141.256 where: short stacking energy: -57.657 Base-Backbone interact. energy: -0.726 local terms energy: -77.983702 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -15.373 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: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -186.611945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.611945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.981177 (E_RNA) where: Base-Base interactions energy: -137.440 where: short stacking energy: -49.168 Base-Backbone interact. energy: -0.712 local terms energy: -48.828981 where: bonds (distance) C4'-P energy: -9.305 bonds (distance) P-C4' energy: -10.522 flat angles C4'-P-C4' energy: -6.610 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -101.954587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.954587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.518805 (E_RNA) where: Base-Base interactions energy: -60.698 where: short stacking energy: -17.249 Base-Backbone interact. energy: -0.400 local terms energy: -52.471642 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -143.306916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.306916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.246743 (E_RNA) where: Base-Base interactions energy: -95.308 where: short stacking energy: -37.533 Base-Backbone interact. energy: -0.242 local terms energy: -56.441522 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 7.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -138.560418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.560418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.996293 (E_RNA) where: Base-Base interactions energy: -87.837 where: short stacking energy: -32.231 Base-Backbone interact. energy: 2.228 local terms energy: -55.386719 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -227.791575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.791575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.926922 (E_RNA) where: Base-Base interactions energy: -150.626 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.231 local terms energy: -77.069978 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -214.493343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.493343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.605522 (E_RNA) where: Base-Base interactions energy: -137.705 where: short stacking energy: -54.683 Base-Backbone interact. energy: -0.890 local terms energy: -76.010794 where: bonds (distance) C4'-P energy: -9.901 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -210.463637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.463637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.706914 (E_RNA) where: Base-Base interactions energy: -133.333 where: short stacking energy: -55.297 Base-Backbone interact. energy: 0.638 local terms energy: -78.012042 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -14.173 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -185.381247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.381247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.066427 (E_RNA) where: Base-Base interactions energy: -118.298 where: short stacking energy: -45.233 Base-Backbone interact. energy: -1.105 local terms energy: -69.971776 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -160.093784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.093784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.771181 (E_RNA) where: Base-Base interactions energy: -104.356 where: short stacking energy: -41.060 Base-Backbone interact. energy: -0.393 local terms energy: -59.396539 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -11.098 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -4.706 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -110.551629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.551629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.941490 (E_RNA) where: Base-Base interactions energy: -71.388 where: short stacking energy: -15.161 Base-Backbone interact. energy: -0.273 local terms energy: -42.280268 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: 0.487 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -125.931805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.931805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.320980 (E_RNA) where: Base-Base interactions energy: -70.269 where: short stacking energy: -22.132 Base-Backbone interact. energy: -1.445 local terms energy: -58.607808 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -142.454960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.454960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.719575 (E_RNA) where: Base-Base interactions energy: -92.430 where: short stacking energy: -35.399 Base-Backbone interact. energy: -0.371 local terms energy: -55.866623 where: bonds (distance) C4'-P energy: -9.493 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -236.212075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.212075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.575306 (E_RNA) where: Base-Base interactions energy: -154.259 where: short stacking energy: -66.121 Base-Backbone interact. energy: -0.094 local terms energy: -82.878294 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -223.682872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.682872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.094384 (E_RNA) where: Base-Base interactions energy: -146.960 where: short stacking energy: -64.421 Base-Backbone interact. energy: 1.519 local terms energy: -78.652599 where: bonds (distance) C4'-P energy: -14.208 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -16.719 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -212.826322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.826322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.278165 (E_RNA) where: Base-Base interactions energy: -141.515 where: short stacking energy: -58.395 Base-Backbone interact. energy: -0.386 local terms energy: -71.377564 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -13.723 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: 7 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -184.453011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.453011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.734676 (E_RNA) where: Base-Base interactions energy: -119.700 where: short stacking energy: -50.527 Base-Backbone interact. energy: -0.566 local terms energy: -68.635710 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -11.979 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -154.374973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.374973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.431217 (E_RNA) where: Base-Base interactions energy: -95.308 where: short stacking energy: -40.893 Base-Backbone interact. energy: -0.552 local terms energy: -64.570449 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: -6.937 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: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -144.383764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.383764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.356875 (E_RNA) where: Base-Base interactions energy: -86.495 where: short stacking energy: -26.439 Base-Backbone interact. energy: -0.632 local terms energy: -60.256943 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 2.973 (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: 8 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -122.435971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.435971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.961289 (E_RNA) where: Base-Base interactions energy: -90.396 where: short stacking energy: -35.302 Base-Backbone interact. energy: -0.469 local terms energy: -37.095813 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -1.108 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -149.473147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.473147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.138417 (E_RNA) where: Base-Base interactions energy: -110.396 where: short stacking energy: -38.270 Base-Backbone interact. energy: -0.266 local terms energy: -45.271504 where: bonds (distance) C4'-P energy: -9.190 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -245.259832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.259832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.509415 (E_RNA) where: Base-Base interactions energy: -158.113 where: short stacking energy: -71.634 Base-Backbone interact. energy: -0.538 local terms energy: -86.858174 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -19.203 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: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -232.452035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.452035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.621246 (E_RNA) where: Base-Base interactions energy: -148.572 where: short stacking energy: -67.738 Base-Backbone interact. energy: -0.321 local terms energy: -84.051989 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.169 (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: 3 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -211.119527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.119527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.562654 (E_RNA) where: Base-Base interactions energy: -141.409 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.850 local terms energy: -69.303448 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -12.178 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: 7 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -183.815327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.815327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.696733 (E_RNA) where: Base-Base interactions energy: -117.917 where: short stacking energy: -45.932 Base-Backbone interact. energy: -0.800 local terms energy: -68.769798 where: bonds (distance) C4'-P energy: -10.479 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 2.881 (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: 4 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -190.512526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.512526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.946538 (E_RNA) where: Base-Base interactions energy: -132.057 where: short stacking energy: -45.100 Base-Backbone interact. energy: -0.926 local terms energy: -57.963498 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -3.513 tors. eta vs tors. theta energy: -7.705 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: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -165.683814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.683814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.116791 (E_RNA) where: Base-Base interactions energy: -106.509 where: short stacking energy: -41.614 Base-Backbone interact. energy: 0.170 local terms energy: -60.777502 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -115.348660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.348660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.026263 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -28.730 Base-Backbone interact. energy: -0.293 local terms energy: -59.050314 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -10.147 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 12.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -92.413409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.413409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.792352 (E_RNA) where: Base-Base interactions energy: -50.505 where: short stacking energy: -13.209 Base-Backbone interact. energy: -1.310 local terms energy: -53.642435 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 12.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -241.904844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.904844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.982591 (E_RNA) where: Base-Base interactions energy: -155.788 where: short stacking energy: -61.527 Base-Backbone interact. energy: -0.432 local terms energy: -85.762523 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -16.347 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -234.780625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.780625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.491929 (E_RNA) where: Base-Base interactions energy: -151.409 where: short stacking energy: -71.833 Base-Backbone interact. energy: 0.004 local terms energy: -84.974205 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -222.565763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.565763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.806522 (E_RNA) where: Base-Base interactions energy: -151.596 where: short stacking energy: -63.172 Base-Backbone interact. energy: 0.254 local terms energy: -71.463792 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -202.645527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.645527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.096013 (E_RNA) where: Base-Base interactions energy: -139.805 where: short stacking energy: -56.210 Base-Backbone interact. energy: -0.848 local terms energy: -62.613065 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -8.895 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -184.026533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.026533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.272203 (E_RNA) where: Base-Base interactions energy: -127.613 where: short stacking energy: -47.363 Base-Backbone interact. energy: -1.631 local terms energy: -58.704661 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -8.893 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -169.574438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.574438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.399891 (E_RNA) where: Base-Base interactions energy: -109.496 where: short stacking energy: -43.294 Base-Backbone interact. energy: -0.752 local terms energy: -61.151363 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -137.038208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.038208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.032782 (E_RNA) where: Base-Base interactions energy: -90.186 where: short stacking energy: -37.845 Base-Backbone interact. energy: -0.609 local terms energy: -53.023507 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -9.580 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -83.251531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.251531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.157405 (E_RNA) where: Base-Base interactions energy: -44.890 where: short stacking energy: -9.232 Base-Backbone interact. energy: -0.081 local terms energy: -48.450279 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -4.166 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -237.566138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.566138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.599434 (E_RNA) where: Base-Base interactions energy: -155.989 where: short stacking energy: -63.263 Base-Backbone interact. energy: -0.339 local terms energy: -82.626594 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -228.470431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.470431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.488962 (E_RNA) where: Base-Base interactions energy: -152.388 where: short stacking energy: -63.487 Base-Backbone interact. energy: -0.392 local terms energy: -76.430407 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.019 (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: 4 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -204.357841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.357841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.759587 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -53.296 Base-Backbone interact. energy: -0.230 local terms energy: -68.729909 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -10.268 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: 3 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -203.241006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.241006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.656873 (E_RNA) where: Base-Base interactions energy: -131.395 where: short stacking energy: -55.199 Base-Backbone interact. energy: -0.692 local terms energy: -71.570205 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -173.886390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.886390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.747380 (E_RNA) where: Base-Base interactions energy: -112.208 where: short stacking energy: -41.587 Base-Backbone interact. energy: 0.472 local terms energy: -63.485013 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -11.523 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -166.526457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.526457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.487493 (E_RNA) where: Base-Base interactions energy: -112.170 where: short stacking energy: -37.483 Base-Backbone interact. energy: -0.971 local terms energy: -56.346501 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -147.770002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.770002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.320559 (E_RNA) where: Base-Base interactions energy: -99.820 where: short stacking energy: -28.228 Base-Backbone interact. energy: -0.265 local terms energy: -50.234886 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -9.676 flat angles P-C4'-P energy: -1.499 tors. eta vs tors. theta energy: -7.895 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -81.275194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.275194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.131376 (E_RNA) where: Base-Base interactions energy: -48.451 where: short stacking energy: -23.608 Base-Backbone interact. energy: -0.941 local terms energy: -42.769316 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -7.564 flat angles P-C4'-P energy: -2.571 tors. eta vs tors. theta energy: -4.014 Dist. restrs. and SS energy: 10.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -228.526094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.526094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.811345 (E_RNA) where: Base-Base interactions energy: -155.692 where: short stacking energy: -67.383 Base-Backbone interact. energy: -0.029 local terms energy: -73.187366 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -18.869 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -239.072218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.072218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.080500 (E_RNA) where: Base-Base interactions energy: -154.941 where: short stacking energy: -69.132 Base-Backbone interact. energy: -0.719 local terms energy: -83.442544 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -204.322289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.322289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.919987 (E_RNA) where: Base-Base interactions energy: -135.083 where: short stacking energy: -53.362 Base-Backbone interact. energy: -0.451 local terms energy: -71.870203 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -215.469326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.469326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.762368 (E_RNA) where: Base-Base interactions energy: -149.050 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.264 local terms energy: -67.390154 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -153.038124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.038124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.604418 (E_RNA) where: Base-Base interactions energy: -100.943 where: short stacking energy: -32.832 Base-Backbone interact. energy: 0.137 local terms energy: -54.019244 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -176.187121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.187121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.996420 (E_RNA) where: Base-Base interactions energy: -117.311 where: short stacking energy: -48.569 Base-Backbone interact. energy: -0.842 local terms energy: -62.947093 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -127.682719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.682719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.672724 (E_RNA) where: Base-Base interactions energy: -85.178 where: short stacking energy: -24.993 Base-Backbone interact. energy: -0.576 local terms energy: -52.120805 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -107.404621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.404621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.796187 (E_RNA) where: Base-Base interactions energy: -77.135 where: short stacking energy: -30.062 Base-Backbone interact. energy: -0.178 local terms energy: -44.384615 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -8.195 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -2.953 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 12.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -234.682594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.682594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.011616 (E_RNA) where: Base-Base interactions energy: -146.950 where: short stacking energy: -60.409 Base-Backbone interact. energy: -0.430 local terms energy: -87.631433 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -232.413373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.413373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.477107 (E_RNA) where: Base-Base interactions energy: -152.635 where: short stacking energy: -65.080 Base-Backbone interact. energy: -0.291 local terms energy: -80.184442 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -212.806612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.806612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.819077 (E_RNA) where: Base-Base interactions energy: -140.144 where: short stacking energy: -53.592 Base-Backbone interact. energy: -0.588 local terms energy: -73.087424 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -11.626 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: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -209.880371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.880371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.009709 (E_RNA) where: Base-Base interactions energy: -140.333 where: short stacking energy: -59.230 Base-Backbone interact. energy: -1.033 local terms energy: -68.643641 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -9.973 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: 1 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -163.637180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.637180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.421660 (E_RNA) where: Base-Base interactions energy: -106.201 where: short stacking energy: -36.534 Base-Backbone interact. energy: -1.153 local terms energy: -57.066929 where: bonds (distance) C4'-P energy: -9.677 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -169.306660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.306660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.310242 (E_RNA) where: Base-Base interactions energy: -109.045 where: short stacking energy: -37.268 Base-Backbone interact. energy: -0.863 local terms energy: -62.611497 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -80.826745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.826745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.716736 (E_RNA) where: Base-Base interactions energy: -47.378 where: short stacking energy: -15.189 Base-Backbone interact. energy: -0.246 local terms energy: -47.095109 where: bonds (distance) C4'-P energy: -7.173 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: 0.762 Dist. restrs. and SS energy: 13.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -109.319933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.319933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.314612 (E_RNA) where: Base-Base interactions energy: -71.376 where: short stacking energy: -26.902 Base-Backbone interact. energy: -0.800 local terms energy: -45.089836 where: bonds (distance) C4'-P energy: -8.826 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -235.018813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.018813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.335834 (E_RNA) where: Base-Base interactions energy: -158.311 where: short stacking energy: -65.019 Base-Backbone interact. energy: -0.505 local terms energy: -76.519287 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -17.615 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: 6 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -221.405853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.405853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.757811 (E_RNA) where: Base-Base interactions energy: -146.624 where: short stacking energy: -66.017 Base-Backbone interact. energy: -0.374 local terms energy: -74.759482 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -17.612 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -210.746557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.746557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.053867 (E_RNA) where: Base-Base interactions energy: -140.940 where: short stacking energy: -57.070 Base-Backbone interact. energy: 0.745 local terms energy: -70.858540 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -201.606006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.606006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.804959 (E_RNA) where: Base-Base interactions energy: -134.377 where: short stacking energy: -52.309 Base-Backbone interact. energy: -1.402 local terms energy: -66.026148 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -177.798691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.798691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.145842 (E_RNA) where: Base-Base interactions energy: -114.350 where: short stacking energy: -40.754 Base-Backbone interact. energy: -2.051 local terms energy: -61.744721 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -7.921 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: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -161.963421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.283649 (E_RNA) where: Base-Base interactions energy: -109.807 where: short stacking energy: -48.946 Base-Backbone interact. energy: -0.989 local terms energy: -54.608967 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -103.428962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.428962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.011799 (E_RNA) where: Base-Base interactions energy: -65.980 where: short stacking energy: -22.031 Base-Backbone interact. energy: -0.563 local terms energy: -42.468394 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -1.829 Dist. restrs. and SS energy: 5.583 (S_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: 153 Temperature: 1.350000 Total energy: -121.252980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.252980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.115950 (E_RNA) where: Base-Base interactions energy: -69.190 where: short stacking energy: -34.396 Base-Backbone interact. energy: -0.527 local terms energy: -65.398751 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: 13.863 (S_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: 154 Temperature: 0.900000 Total energy: -234.283544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.283544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.622319 (E_RNA) where: Base-Base interactions energy: -159.937 where: short stacking energy: -63.375 Base-Backbone interact. energy: -0.479 local terms energy: -74.205876 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -17.064 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: 6 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -220.430120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.430120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.002518 (E_RNA) where: Base-Base interactions energy: -148.183 where: short stacking energy: -61.154 Base-Backbone interact. energy: -0.368 local terms energy: -72.452182 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -17.437 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: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -207.397791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.397791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.002074 (E_RNA) where: Base-Base interactions energy: -140.943 where: short stacking energy: -64.415 Base-Backbone interact. energy: -0.888 local terms energy: -66.171272 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -212.358252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.358252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.492375 (E_RNA) where: Base-Base interactions energy: -146.732 where: short stacking energy: -60.087 Base-Backbone interact. energy: -0.789 local terms energy: -64.971179 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -169.527374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.527374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.649753 (E_RNA) where: Base-Base interactions energy: -116.474 where: short stacking energy: -48.387 Base-Backbone interact. energy: 0.174 local terms energy: -56.515845 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 3.122 (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: 1 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -159.510384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.510384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.311585 (E_RNA) where: Base-Base interactions energy: -103.417 where: short stacking energy: -33.100 Base-Backbone interact. energy: 0.627 local terms energy: -57.521632 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -119.480938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.480938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.223149 (E_RNA) where: Base-Base interactions energy: -71.052 where: short stacking energy: -27.299 Base-Backbone interact. energy: 0.051 local terms energy: -52.222106 where: bonds (distance) C4'-P energy: -8.390 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 3.742 (S_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: 154 Temperature: 1.350000 Total energy: -118.926747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.926747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.574541 (E_RNA) where: Base-Base interactions energy: -75.525 where: short stacking energy: -32.968 Base-Backbone interact. energy: -0.476 local terms energy: -53.573655 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 10.648 (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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -241.192267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.192267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.341342 (E_RNA) where: Base-Base interactions energy: -157.428 where: short stacking energy: -67.462 Base-Backbone interact. energy: -0.744 local terms energy: -83.168849 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -19.031 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: 6 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -231.282400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.282400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.330334 (E_RNA) where: Base-Base interactions energy: -152.658 where: short stacking energy: -63.138 Base-Backbone interact. energy: -0.263 local terms energy: -79.113069 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -13.983 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -197.479415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.479415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.776263 (E_RNA) where: Base-Base interactions energy: -126.495 where: short stacking energy: -47.522 Base-Backbone interact. energy: -0.648 local terms energy: -71.789282 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -172.105328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.105328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.645674 (E_RNA) where: Base-Base interactions energy: -117.085 where: short stacking energy: -49.325 Base-Backbone interact. energy: -1.207 local terms energy: -57.353561 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -10.367 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -203.136753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.136753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.513743 (E_RNA) where: Base-Base interactions energy: -132.335 where: short stacking energy: -55.585 Base-Backbone interact. energy: -0.610 local terms energy: -70.569487 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -17.246 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -167.278579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.278579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.406616 (E_RNA) where: Base-Base interactions energy: -102.022 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.477 local terms energy: -65.907008 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -98.559770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.559770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.295834 (E_RNA) where: Base-Base interactions energy: -66.443 where: short stacking energy: -35.248 Base-Backbone interact. energy: 0.868 local terms energy: -46.720607 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -10.709 flat angles C4'-P-C4' energy: -11.837 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 13.736 (S_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: 155 Temperature: 1.350000 Total energy: -106.618828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.619262 (E_RNA) where: Base-Base interactions energy: -76.318 where: short stacking energy: -27.147 Base-Backbone interact. energy: -0.433 local terms energy: -38.867840 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -11.140 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 9.000 (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: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -242.409325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.409325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.491418 (E_RNA) where: Base-Base interactions energy: -159.568 where: short stacking energy: -64.065 Base-Backbone interact. energy: -0.462 local terms energy: -82.462322 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -227.067022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.067022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.500589 (E_RNA) where: Base-Base interactions energy: -147.360 where: short stacking energy: -59.162 Base-Backbone interact. energy: -0.126 local terms energy: -80.222739 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -17.031 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -193.020282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.020282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.344965 (E_RNA) where: Base-Base interactions energy: -129.028 where: short stacking energy: -48.617 Base-Backbone interact. energy: -1.071 local terms energy: -63.280215 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -174.096844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.096844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.452459 (E_RNA) where: Base-Base interactions energy: -110.546 where: short stacking energy: -47.014 Base-Backbone interact. energy: -0.854 local terms energy: -65.052162 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -192.698514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.698514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.780386 (E_RNA) where: Base-Base interactions energy: -137.637 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.133 local terms energy: -59.248173 where: bonds (distance) C4'-P energy: -3.779 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -12.594 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -180.905453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.905453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.730990 (E_RNA) where: Base-Base interactions energy: -113.182 where: short stacking energy: -37.254 Base-Backbone interact. energy: -0.709 local terms energy: -67.839796 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -132.035912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.035912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.997286 (E_RNA) where: Base-Base interactions energy: -88.306 where: short stacking energy: -32.625 Base-Backbone interact. energy: -0.160 local terms energy: -52.531454 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -9.835 Dist. restrs. and SS energy: 8.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -88.693387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.693387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.922424 (E_RNA) where: Base-Base interactions energy: -51.789 where: short stacking energy: -15.025 Base-Backbone interact. energy: -0.121 local terms energy: -49.292023 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -11.626 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -234.868128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.868128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.060195 (E_RNA) where: Base-Base interactions energy: -154.944 where: short stacking energy: -69.191 Base-Backbone interact. energy: -0.480 local terms energy: -79.636371 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -195.957771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.957771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.823830 (E_RNA) where: Base-Base interactions energy: -122.534 where: short stacking energy: -46.337 Base-Backbone interact. energy: -1.133 local terms energy: -74.156948 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -9.127 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: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -210.347316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.347316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.602662 (E_RNA) where: Base-Base interactions energy: -139.367 where: short stacking energy: -57.054 Base-Backbone interact. energy: -0.165 local terms energy: -71.069807 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -12.269 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: 3 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -209.970433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.970433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.005274 (E_RNA) where: Base-Base interactions energy: -134.909 where: short stacking energy: -53.840 Base-Backbone interact. energy: -0.296 local terms energy: -75.503771 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -11.437 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -180.153688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.153688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.209574 (E_RNA) where: Base-Base interactions energy: -123.026 where: short stacking energy: -48.946 Base-Backbone interact. energy: -1.031 local terms energy: -60.153205 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 4.056 (S_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: 157 Temperature: 1.221429 Total energy: -170.715303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.715303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.138044 (E_RNA) where: Base-Base interactions energy: -106.614 where: short stacking energy: -38.763 Base-Backbone interact. energy: -0.465 local terms energy: -69.059042 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -12.030 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -9.570 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -127.987030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.987030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.517270 (E_RNA) where: Base-Base interactions energy: -75.618 where: short stacking energy: -26.306 Base-Backbone interact. energy: -0.510 local terms energy: -61.438106 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -7.733 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -106.561555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.561555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.099082 (E_RNA) where: Base-Base interactions energy: -78.555 where: short stacking energy: -32.623 Base-Backbone interact. energy: -0.781 local terms energy: -39.815567 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -6.106 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -1.181 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 12.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -242.239767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.239767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.325165 (E_RNA) where: Base-Base interactions energy: -158.320 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.650 local terms energy: -83.354717 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -19.115 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: 4 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -205.391005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.391005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.611545 (E_RNA) where: Base-Base interactions energy: -130.341 where: short stacking energy: -47.427 Base-Backbone interact. energy: -0.767 local terms energy: -74.503518 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -10.569 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -219.117071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.117071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.121529 (E_RNA) where: Base-Base interactions energy: -141.097 where: short stacking energy: -58.601 Base-Backbone interact. energy: -0.401 local terms energy: -77.927443 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -11.086 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -213.577795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.577795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.691736 (E_RNA) where: Base-Base interactions energy: -147.407 where: short stacking energy: -56.325 Base-Backbone interact. energy: -0.328 local terms energy: -67.835158 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -187.958907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.958907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.287181 (E_RNA) where: Base-Base interactions energy: -124.528 where: short stacking energy: -48.017 Base-Backbone interact. energy: -1.001 local terms energy: -67.758476 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 5.328 (S_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: 158 Temperature: 1.221429 Total energy: -164.356696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.356696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.914197 (E_RNA) where: Base-Base interactions energy: -111.619 where: short stacking energy: -42.635 Base-Backbone interact. energy: -0.486 local terms energy: -54.809624 where: bonds (distance) C4'-P energy: -5.086 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -102.868060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.868060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.708587 (E_RNA) where: Base-Base interactions energy: -53.959 where: short stacking energy: -19.035 Base-Backbone interact. energy: 0.716 local terms energy: -59.465918 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 9.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -98.501022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.501022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.473205 (E_RNA) where: Base-Base interactions energy: -58.595 where: short stacking energy: -35.198 Base-Backbone interact. energy: -0.200 local terms energy: -49.678967 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 9.972 (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: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -230.230261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.230261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.615844 (E_RNA) where: Base-Base interactions energy: -151.652 where: short stacking energy: -69.689 Base-Backbone interact. energy: 0.718 local terms energy: -80.298263 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.386 (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: 6 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -222.390957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.390957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.863381 (E_RNA) where: Base-Base interactions energy: -147.958 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.288 local terms energy: -75.604780 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -196.767427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.767427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.671436 (E_RNA) where: Base-Base interactions energy: -130.184 where: short stacking energy: -53.343 Base-Backbone interact. energy: -0.988 local terms energy: -66.499776 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -7.702 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: 3 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -218.729935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.729935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.733441 (E_RNA) where: Base-Base interactions energy: -142.848 where: short stacking energy: -65.552 Base-Backbone interact. energy: 0.453 local terms energy: -77.338586 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -178.864077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.864077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.582598 (E_RNA) where: Base-Base interactions energy: -119.873 where: short stacking energy: -45.397 Base-Backbone interact. energy: 0.492 local terms energy: -64.201652 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -175.504565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.504565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.363600 (E_RNA) where: Base-Base interactions energy: -125.935 where: short stacking energy: -45.295 Base-Backbone interact. energy: 2.519 local terms energy: -53.947558 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -106.656741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.656741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.920116 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -25.036 Base-Backbone interact. energy: -0.722 local terms energy: -42.639925 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -9.735 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: 0.356 Dist. restrs. and SS energy: 6.263 (S_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: -101.247165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.247165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.319647 (E_RNA) where: Base-Base interactions energy: -62.891 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.257 local terms energy: -50.171681 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -9.378 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 12.072 (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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -228.478762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.478762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.838767 (E_RNA) where: Base-Base interactions energy: -154.178 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.675 local terms energy: -73.985935 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -17.057 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: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -224.621123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.621123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.973811 (E_RNA) where: Base-Base interactions energy: -151.628 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.178 local terms energy: -74.413942 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -211.032853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.032853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.066231 (E_RNA) where: Base-Base interactions energy: -138.509 where: short stacking energy: -52.031 Base-Backbone interact. energy: 1.224 local terms energy: -73.781660 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -12.044 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: 4 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -196.939883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.939883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.186303 (E_RNA) where: Base-Base interactions energy: -135.876 where: short stacking energy: -52.012 Base-Backbone interact. energy: 1.215 local terms energy: -63.209098 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -181.167618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.167618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.454432 (E_RNA) where: Base-Base interactions energy: -120.992 where: short stacking energy: -43.297 Base-Backbone interact. energy: -0.750 local terms energy: -59.712350 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -169.763647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.763647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.439613 (E_RNA) where: Base-Base interactions energy: -106.667 where: short stacking energy: -39.695 Base-Backbone interact. energy: -0.783 local terms energy: -65.989647 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -114.497725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.497725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.018222 (E_RNA) where: Base-Base interactions energy: -75.766 where: short stacking energy: -26.560 Base-Backbone interact. energy: 0.231 local terms energy: -44.483570 where: bonds (distance) C4'-P energy: -6.646 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -10.133 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 5.520 (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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -109.210827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.210827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.641123 (E_RNA) where: Base-Base interactions energy: -67.632 where: short stacking energy: -29.358 Base-Backbone interact. energy: -0.104 local terms energy: -49.765434 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 7.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -228.368192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.368192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.459617 (E_RNA) where: Base-Base interactions energy: -150.940 where: short stacking energy: -65.722 Base-Backbone interact. energy: -0.623 local terms energy: -76.945529 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -214.848512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.848512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.139771 (E_RNA) where: Base-Base interactions energy: -132.820 where: short stacking energy: -47.955 Base-Backbone interact. energy: -0.463 local terms energy: -81.856086 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -14.574 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -218.123227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.123227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.515013 (E_RNA) where: Base-Base interactions energy: -145.177 where: short stacking energy: -58.724 Base-Backbone interact. energy: -0.367 local terms energy: -74.379985 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -200.969002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.969002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.437170 (E_RNA) where: Base-Base interactions energy: -130.981 where: short stacking energy: -46.913 Base-Backbone interact. energy: 0.495 local terms energy: -71.118030 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -16.064 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -185.545635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.545635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.152821 (E_RNA) where: Base-Base interactions energy: -127.301 where: short stacking energy: -44.174 Base-Backbone interact. energy: -0.603 local terms energy: -61.025610 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -167.067816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.067816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.241951 (E_RNA) where: Base-Base interactions energy: -106.535 where: short stacking energy: -43.279 Base-Backbone interact. energy: 0.376 local terms energy: -66.082849 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 5.174 (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: 161 Temperature: 1.285714 Total energy: -117.102542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.102542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.290722 (E_RNA) where: Base-Base interactions energy: -63.767 where: short stacking energy: -33.591 Base-Backbone interact. energy: -0.011 local terms energy: -61.511991 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -74.837915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.837915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.677242 (E_RNA) where: Base-Base interactions energy: -44.834 where: short stacking energy: -15.060 Base-Backbone interact. energy: -0.468 local terms energy: -40.375328 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -0.831 tors. eta vs tors. theta energy: 2.917 Dist. restrs. and SS energy: 10.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -237.628255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.628255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.061517 (E_RNA) where: Base-Base interactions energy: -156.164 where: short stacking energy: -69.812 Base-Backbone interact. energy: -0.808 local terms energy: -82.092042 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -214.203588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.203588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.945143 (E_RNA) where: Base-Base interactions energy: -136.383 where: short stacking energy: -49.100 Base-Backbone interact. energy: -0.579 local terms energy: -77.982420 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -12.951 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: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -199.726876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.726876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.830336 (E_RNA) where: Base-Base interactions energy: -138.307 where: short stacking energy: -52.530 Base-Backbone interact. energy: -1.195 local terms energy: -60.328365 where: bonds (distance) C4'-P energy: -9.247 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -204.705058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.705058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.419714 (E_RNA) where: Base-Base interactions energy: -137.324 where: short stacking energy: -50.207 Base-Backbone interact. energy: -0.188 local terms energy: -67.907713 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -165.227570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.227570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.786506 (E_RNA) where: Base-Base interactions energy: -102.187 where: short stacking energy: -33.320 Base-Backbone interact. energy: 0.374 local terms energy: -65.121180 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -198.306534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.306534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.708183 (E_RNA) where: Base-Base interactions energy: -128.028 where: short stacking energy: -47.376 Base-Backbone interact. energy: -0.325 local terms energy: -70.355307 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -11.962 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -122.470162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.470162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.233557 (E_RNA) where: Base-Base interactions energy: -85.730 where: short stacking energy: -29.206 Base-Backbone interact. energy: -0.472 local terms energy: -44.031497 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -4.935 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -79.399393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.399393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.137115 (E_RNA) where: Base-Base interactions energy: -45.857 where: short stacking energy: -17.482 Base-Backbone interact. energy: -0.760 local terms energy: -52.859736 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: 4.315 Dist. restrs. and SS energy: 19.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -228.503928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.511121 (E_RNA) where: Base-Base interactions energy: -153.541 where: short stacking energy: -69.979 Base-Backbone interact. energy: 1.208 local terms energy: -78.191332 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -214.227111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.227111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.256960 (E_RNA) where: Base-Base interactions energy: -142.127 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.704 local terms energy: -72.711335 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -195.112249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.112249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.364084 (E_RNA) where: Base-Base interactions energy: -130.724 where: short stacking energy: -52.455 Base-Backbone interact. energy: -0.584 local terms energy: -64.056481 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -8.957 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: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -171.053839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.053839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.111561 (E_RNA) where: Base-Base interactions energy: -112.814 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.601 local terms energy: -60.256719 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -202.377799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.377799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.828338 (E_RNA) where: Base-Base interactions energy: -131.533 where: short stacking energy: -48.672 Base-Backbone interact. energy: -0.114 local terms energy: -71.181680 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -15.074 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -181.097900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.097900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.423763 (E_RNA) where: Base-Base interactions energy: -123.724 where: short stacking energy: -47.755 Base-Backbone interact. energy: 0.079 local terms energy: -57.778319 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -8.754 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: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -133.137799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.137799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.343867 (E_RNA) where: Base-Base interactions energy: -92.153 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.339 local terms energy: -51.851121 where: bonds (distance) C4'-P energy: -7.868 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 11.206 (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: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -79.629760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.629760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.895275 (E_RNA) where: Base-Base interactions energy: -50.967 where: short stacking energy: -6.602 Base-Backbone interact. energy: 2.341 local terms energy: -41.268843 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: 6.463 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -231.579286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.579286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.714448 (E_RNA) where: Base-Base interactions energy: -151.317 where: short stacking energy: -63.333 Base-Backbone interact. energy: -0.718 local terms energy: -79.679807 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -15.835 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: 3 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -218.233696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.233696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.502597 (E_RNA) where: Base-Base interactions energy: -140.458 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.373 local terms energy: -78.514139 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -176.784484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.784484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.913082 (E_RNA) where: Base-Base interactions energy: -121.878 where: short stacking energy: -43.527 Base-Backbone interact. energy: 0.169 local terms energy: -58.302868 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -212.109018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.109018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.311298 (E_RNA) where: Base-Base interactions energy: -147.036 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.728 local terms energy: -64.896803 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -9.708 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -201.324424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.324424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.122457 (E_RNA) where: Base-Base interactions energy: -139.356 where: short stacking energy: -59.655 Base-Backbone interact. energy: 0.944 local terms energy: -63.710383 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -11.582 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -194.638903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.638903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.682456 (E_RNA) where: Base-Base interactions energy: -128.789 where: short stacking energy: -51.957 Base-Backbone interact. energy: 0.020 local terms energy: -65.913872 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -13.165 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: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -118.690517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.690517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.157994 (E_RNA) where: Base-Base interactions energy: -83.888 where: short stacking energy: -19.080 Base-Backbone interact. energy: -0.721 local terms energy: -39.548897 where: bonds (distance) C4'-P energy: -6.880 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -6.316 flat angles P-C4'-P energy: -3.298 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -99.860901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.860901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.123306 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -12.227 Base-Backbone interact. energy: -0.054 local terms energy: -43.600934 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -0.711 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -243.262935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.262935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.382759 (E_RNA) where: Base-Base interactions energy: -163.463 where: short stacking energy: -71.278 Base-Backbone interact. energy: 0.147 local terms energy: -80.067070 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -17.684 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: 165 Temperature: 0.964286 Total energy: -222.922460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.922460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.133137 (E_RNA) where: Base-Base interactions energy: -151.927 where: short stacking energy: -62.789 Base-Backbone interact. energy: -0.427 local terms energy: -72.767422 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -176.719261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.719261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.036571 (E_RNA) where: Base-Base interactions energy: -114.083 where: short stacking energy: -41.627 Base-Backbone interact. energy: -0.487 local terms energy: -66.466486 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 4.317 (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: 6 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -206.413215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.413215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.561964 (E_RNA) where: Base-Base interactions energy: -134.196 where: short stacking energy: -55.321 Base-Backbone interact. energy: -0.292 local terms energy: -72.074444 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -14.499 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: 4 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -182.237665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.237665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.538797 (E_RNA) where: Base-Base interactions energy: -122.603 where: short stacking energy: -47.398 Base-Backbone interact. energy: -1.048 local terms energy: -59.541474 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -5.974 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -178.083128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.083128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.556681 (E_RNA) where: Base-Base interactions energy: -123.792 where: short stacking energy: -42.451 Base-Backbone interact. energy: -0.508 local terms energy: -54.256230 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -13.465 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -1.710 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -103.927193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.927193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.346250 (E_RNA) where: Base-Base interactions energy: -68.308 where: short stacking energy: -17.321 Base-Backbone interact. energy: -0.435 local terms energy: -45.603359 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -9.779 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -103.915154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.915154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.232997 (E_RNA) where: Base-Base interactions energy: -67.159 where: short stacking energy: -31.439 Base-Backbone interact. energy: -0.354 local terms energy: -49.719431 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -2.429 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 13.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -237.540797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.540797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.609072 (E_RNA) where: Base-Base interactions energy: -156.861 where: short stacking energy: -69.604 Base-Backbone interact. energy: -0.351 local terms energy: -80.397127 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -18.019 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: 3 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -218.657427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.657427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.092670 (E_RNA) where: Base-Base interactions energy: -144.077 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.379 local terms energy: -74.934039 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -212.980920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.980920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.221201 (E_RNA) where: Base-Base interactions energy: -135.770 where: short stacking energy: -55.241 Base-Backbone interact. energy: 2.472 local terms energy: -80.868645 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -17.095 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -182.637949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.637949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.834472 (E_RNA) where: Base-Base interactions energy: -113.969 where: short stacking energy: -43.838 Base-Backbone interact. energy: -0.276 local terms energy: -72.429024 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -11.782 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -180.971589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.971589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.330452 (E_RNA) where: Base-Base interactions energy: -126.027 where: short stacking energy: -49.943 Base-Backbone interact. energy: -0.984 local terms energy: -58.288261 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -5.147 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -158.588237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.588237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.546611 (E_RNA) where: Base-Base interactions energy: -104.249 where: short stacking energy: -42.092 Base-Backbone interact. energy: 0.439 local terms energy: -56.736578 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -10.393 flat angles C4'-P-C4' energy: -10.681 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 1.958 (S_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: 166 Temperature: 1.285714 Total energy: -116.330212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.330212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.476904 (E_RNA) where: Base-Base interactions energy: -78.474 where: short stacking energy: -25.041 Base-Backbone interact. energy: -0.170 local terms energy: -45.833555 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -92.053793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.053793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.001479 (E_RNA) where: Base-Base interactions energy: -57.833 where: short stacking energy: -17.326 Base-Backbone interact. energy: -0.381 local terms energy: -54.787316 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: 0.682 Dist. restrs. and SS energy: 20.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -243.698382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.698382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.723173 (E_RNA) where: Base-Base interactions energy: -162.417 where: short stacking energy: -72.096 Base-Backbone interact. energy: -0.286 local terms energy: -81.019670 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -220.465910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.465910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.538627 (E_RNA) where: Base-Base interactions energy: -140.936 where: short stacking energy: -59.397 Base-Backbone interact. energy: -0.079 local terms energy: -79.958120 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -214.962944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.962944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.313514 (E_RNA) where: Base-Base interactions energy: -140.995 where: short stacking energy: -53.028 Base-Backbone interact. energy: -0.218 local terms energy: -74.100365 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -197.098956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.098956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.721920 (E_RNA) where: Base-Base interactions energy: -130.180 where: short stacking energy: -47.482 Base-Backbone interact. energy: -0.618 local terms energy: -66.923855 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -176.435836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.435836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.298163 (E_RNA) where: Base-Base interactions energy: -118.617 where: short stacking energy: -46.902 Base-Backbone interact. energy: -0.186 local terms energy: -64.219627 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -177.592411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.592411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.422680 (E_RNA) where: Base-Base interactions energy: -116.119 where: short stacking energy: -34.596 Base-Backbone interact. energy: -1.227 local terms energy: -61.076116 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -8.278 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: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -102.723779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.723779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.831197 (E_RNA) where: Base-Base interactions energy: -67.322 where: short stacking energy: -19.346 Base-Backbone interact. energy: -0.456 local terms energy: -42.053304 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -9.137 flat angles P-C4'-P energy: -1.542 tors. eta vs tors. theta energy: -2.316 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: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -89.735085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.735085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.050506 (E_RNA) where: Base-Base interactions energy: -56.762 where: short stacking energy: -17.425 Base-Backbone interact. energy: -0.675 local terms energy: -43.613290 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -11.450 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: 3.641 Dist. restrs. and SS energy: 11.315 (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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -225.564940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.564940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.690237 (E_RNA) where: Base-Base interactions energy: -154.026 where: short stacking energy: -63.815 Base-Backbone interact. energy: -0.065 local terms energy: -71.834742 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -232.888606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.888606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.924551 (E_RNA) where: Base-Base interactions energy: -156.002 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.482 local terms energy: -76.440779 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -215.338892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.338892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.759686 (E_RNA) where: Base-Base interactions energy: -142.581 where: short stacking energy: -55.297 Base-Backbone interact. energy: -0.052 local terms energy: -73.126540 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -199.150147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.150147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.320700 (E_RNA) where: Base-Base interactions energy: -142.844 where: short stacking energy: -59.115 Base-Backbone interact. energy: -0.841 local terms energy: -55.636123 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -197.242457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.242457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.481776 (E_RNA) where: Base-Base interactions energy: -123.012 where: short stacking energy: -45.577 Base-Backbone interact. energy: -0.194 local terms energy: -74.275751 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -14.924 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: 7 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -152.880736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.880736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.340755 (E_RNA) where: Base-Base interactions energy: -98.843 where: short stacking energy: -36.336 Base-Backbone interact. energy: -0.535 local terms energy: -58.962709 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 5.460 (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: 168 Temperature: 1.285714 Total energy: -108.646059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.646059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.982353 (E_RNA) where: Base-Base interactions energy: -65.387 where: short stacking energy: -21.744 Base-Backbone interact. energy: -0.059 local terms energy: -50.536109 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -104.497083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.497083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.444702 (E_RNA) where: Base-Base interactions energy: -68.475 where: short stacking energy: -13.450 Base-Backbone interact. energy: -0.150 local terms energy: -44.818888 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -220.693542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.693542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.703048 (E_RNA) where: Base-Base interactions energy: -146.739 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.038 local terms energy: -73.925274 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -240.410609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.410609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.005504 (E_RNA) where: Base-Base interactions energy: -156.722 where: short stacking energy: -68.684 Base-Backbone interact. energy: -0.499 local terms energy: -83.784094 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -209.949636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.949636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.987436 (E_RNA) where: Base-Base interactions energy: -141.900 where: short stacking energy: -52.760 Base-Backbone interact. energy: -0.327 local terms energy: -68.114268 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -196.115633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.115633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.337493 (E_RNA) where: Base-Base interactions energy: -126.659 where: short stacking energy: -48.355 Base-Backbone interact. energy: -0.812 local terms energy: -68.865727 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -8.802 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: 4 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -194.910695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.910695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.480472 (E_RNA) where: Base-Base interactions energy: -125.168 where: short stacking energy: -50.588 Base-Backbone interact. energy: -1.126 local terms energy: -69.186542 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -12.977 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -133.418307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.418307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.017945 (E_RNA) where: Base-Base interactions energy: -83.468 where: short stacking energy: -19.495 Base-Backbone interact. energy: 0.133 local terms energy: -53.682774 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -10.376 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -135.449590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.449590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.854345 (E_RNA) where: Base-Base interactions energy: -82.339 where: short stacking energy: -23.736 Base-Backbone interact. energy: 0.286 local terms energy: -59.801079 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -114.667794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.667794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.163940 (E_RNA) where: Base-Base interactions energy: -74.331 where: short stacking energy: -32.934 Base-Backbone interact. energy: 1.256 local terms energy: -50.612274 where: bonds (distance) C4'-P energy: -9.005 bonds (distance) P-C4' energy: -10.525 flat angles C4'-P-C4' energy: -11.632 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 8.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -218.679939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.679939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.522147 (E_RNA) where: Base-Base interactions energy: -147.294 where: short stacking energy: -61.681 Base-Backbone interact. energy: -0.031 local terms energy: -72.908443 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -215.122230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.122230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.620393 (E_RNA) where: Base-Base interactions energy: -152.380 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.300 local terms energy: -63.940499 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -18.286 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: 1 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -201.588355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.588355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.996768 (E_RNA) where: Base-Base interactions energy: -128.808 where: short stacking energy: -45.289 Base-Backbone interact. energy: -0.944 local terms energy: -72.244057 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -11.886 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -209.304188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.304188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.532815 (E_RNA) where: Base-Base interactions energy: -145.365 where: short stacking energy: -61.333 Base-Backbone interact. energy: -0.623 local terms energy: -63.810187 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.229 (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: 8 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -136.789346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.789346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.652727 (E_RNA) where: Base-Base interactions energy: -86.727 where: short stacking energy: -39.174 Base-Backbone interact. energy: -0.307 local terms energy: -60.619284 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -167.514873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.514873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.831409 (E_RNA) where: Base-Base interactions energy: -111.754 where: short stacking energy: -32.369 Base-Backbone interact. energy: 5.133 local terms energy: -61.209960 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -4.901 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -162.358553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.358553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.856624 (E_RNA) where: Base-Base interactions energy: -103.006 where: short stacking energy: -34.942 Base-Backbone interact. energy: -0.457 local terms energy: -61.393885 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -5.100 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: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -114.014453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.014453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.214305 (E_RNA) where: Base-Base interactions energy: -72.568 where: short stacking energy: -24.291 Base-Backbone interact. energy: -0.145 local terms energy: -51.384161 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -7.313 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -8.398 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -216.384312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.384312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.184974 (E_RNA) where: Base-Base interactions energy: -144.863 where: short stacking energy: -58.810 Base-Backbone interact. energy: 0.256 local terms energy: -73.770446 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -220.184948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.184948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.342793 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -62.305 Base-Backbone interact. energy: 0.182 local terms energy: -73.289224 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -195.361229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.361229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.376442 (E_RNA) where: Base-Base interactions energy: -122.077 where: short stacking energy: -44.771 Base-Backbone interact. energy: -0.590 local terms energy: -73.709057 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -200.546388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.546388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.199029 (E_RNA) where: Base-Base interactions energy: -136.993 where: short stacking energy: -51.459 Base-Backbone interact. energy: -0.370 local terms energy: -63.836073 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -9.839 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -145.404931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.404931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.687061 (E_RNA) where: Base-Base interactions energy: -95.548 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.467 local terms energy: -55.175471 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -1.625 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -162.191571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.191571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.467707 (E_RNA) where: Base-Base interactions energy: -115.103 where: short stacking energy: -46.569 Base-Backbone interact. energy: -0.843 local terms energy: -48.521330 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -7.505 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 2.276 (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: 4 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -157.633472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.633472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.267201 (E_RNA) where: Base-Base interactions energy: -110.632 where: short stacking energy: -33.276 Base-Backbone interact. energy: -0.962 local terms energy: -50.742128 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -11.402 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -3.783 Dist. restrs. and SS energy: 4.634 (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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -61.231537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.231537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.019158 (E_RNA) where: Base-Base interactions energy: -41.182 where: short stacking energy: -18.014 Base-Backbone interact. energy: 0.346 local terms energy: -37.184015 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -0.765 tors. eta vs tors. theta energy: 7.444 Dist. restrs. and SS energy: 16.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -229.371148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.371148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.510513 (E_RNA) where: Base-Base interactions energy: -148.565 where: short stacking energy: -61.675 Base-Backbone interact. energy: 1.333 local terms energy: -82.278488 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -15.779 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: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -216.347289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.347289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.735512 (E_RNA) where: Base-Base interactions energy: -145.440 where: short stacking energy: -62.055 Base-Backbone interact. energy: -0.188 local terms energy: -73.233453 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -222.086015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.086015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.160530 (E_RNA) where: Base-Base interactions energy: -140.436 where: short stacking energy: -60.373 Base-Backbone interact. energy: -0.452 local terms energy: -81.374303 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.075 (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: 172 Temperature: 1.092857 Total energy: -192.181270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.181270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.258660 (E_RNA) where: Base-Base interactions energy: -128.647 where: short stacking energy: -46.723 Base-Backbone interact. energy: -1.186 local terms energy: -64.425949 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -167.073330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.073330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.753846 (E_RNA) where: Base-Base interactions energy: -118.746 where: short stacking energy: -51.782 Base-Backbone interact. energy: -0.898 local terms energy: -52.110605 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -8.338 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 4.681 (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: 8 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -149.338043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.338043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.052522 (E_RNA) where: Base-Base interactions energy: -93.851 where: short stacking energy: -32.404 Base-Backbone interact. energy: 0.308 local terms energy: -57.509473 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -153.870285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.870285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.835363 (E_RNA) where: Base-Base interactions energy: -114.449 where: short stacking energy: -34.071 Base-Backbone interact. energy: 0.644 local terms energy: -43.029699 where: bonds (distance) C4'-P energy: -7.922 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -5.947 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -86.274371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.274371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.245652 (E_RNA) where: Base-Base interactions energy: -46.428 where: short stacking energy: -13.321 Base-Backbone interact. energy: -0.609 local terms energy: -54.423799 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 14.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -227.749189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.749189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.887462 (E_RNA) where: Base-Base interactions energy: -149.726 where: short stacking energy: -65.034 Base-Backbone interact. energy: -0.163 local terms energy: -79.630087 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -208.797346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.797346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590661 (E_RNA) where: Base-Base interactions energy: -134.246 where: short stacking energy: -53.553 Base-Backbone interact. energy: 1.543 local terms energy: -76.887778 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -196.021077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.021077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.354208 (E_RNA) where: Base-Base interactions energy: -129.525 where: short stacking energy: -51.245 Base-Backbone interact. energy: 1.000 local terms energy: -69.087469 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -13.503 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -11.148 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -195.687398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.687398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.067461 (E_RNA) where: Base-Base interactions energy: -128.941 where: short stacking energy: -51.244 Base-Backbone interact. energy: 0.587 local terms energy: -67.713223 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -168.513524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.513524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.689246 (E_RNA) where: Base-Base interactions energy: -119.202 where: short stacking energy: -40.322 Base-Backbone interact. energy: -1.116 local terms energy: -51.371753 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 3.176 (S_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: 173 Temperature: 1.221429 Total energy: -131.433204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.433204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.665677 (E_RNA) where: Base-Base interactions energy: -85.680 where: short stacking energy: -32.797 Base-Backbone interact. energy: -0.079 local terms energy: -56.455186 where: bonds (distance) C4'-P energy: -11.739 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -3.765 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -137.736404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.736404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.650135 (E_RNA) where: Base-Base interactions energy: -99.406 where: short stacking energy: -30.364 Base-Backbone interact. energy: -0.901 local terms energy: -40.343192 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: 0.273 Dist. restrs. and SS energy: 2.914 (S_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: -72.872390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.872390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.198264 (E_RNA) where: Base-Base interactions energy: -43.666 where: short stacking energy: -20.154 Base-Backbone interact. energy: -0.198 local terms energy: -51.114562 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -7.372 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 21.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -218.959000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.959000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.033890 (E_RNA) where: Base-Base interactions energy: -148.089 where: short stacking energy: -55.928 Base-Backbone interact. energy: -0.485 local terms energy: -70.968456 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -16.368 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -210.511569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.511569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.727574 (E_RNA) where: Base-Base interactions energy: -134.642 where: short stacking energy: -49.484 Base-Backbone interact. energy: -0.102 local terms energy: -75.982845 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -209.032516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.032516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.246406 (E_RNA) where: Base-Base interactions energy: -132.709 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.061 local terms energy: -77.087991 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -191.521509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.521509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.848688 (E_RNA) where: Base-Base interactions energy: -126.783 where: short stacking energy: -49.586 Base-Backbone interact. energy: 0.279 local terms energy: -65.344965 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -8.593 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: 4 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -156.690640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.690640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.447213 (E_RNA) where: Base-Base interactions energy: -104.236 where: short stacking energy: -43.675 Base-Backbone interact. energy: -0.707 local terms energy: -53.676921 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -10.295 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -159.114516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.114516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.041127 (E_RNA) where: Base-Base interactions energy: -110.950 where: short stacking energy: -36.024 Base-Backbone interact. energy: -0.422 local terms energy: -52.668891 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -11.970 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -5.522 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -120.444667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.444667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.684768 (E_RNA) where: Base-Base interactions energy: -82.096 where: short stacking energy: -14.022 Base-Backbone interact. energy: -0.569 local terms energy: -43.020062 where: bonds (distance) C4'-P energy: -11.616 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: 5.088 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -84.092405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.092405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.713318 (E_RNA) where: Base-Base interactions energy: -46.266 where: short stacking energy: -19.537 Base-Backbone interact. energy: -0.693 local terms energy: -42.754064 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -2.851 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -227.687981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.687981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.814599 (E_RNA) where: Base-Base interactions energy: -156.634 where: short stacking energy: -67.331 Base-Backbone interact. energy: -0.299 local terms energy: -70.881285 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -11.900 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: 6 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -217.476653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.476653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.588418 (E_RNA) where: Base-Base interactions energy: -146.447 where: short stacking energy: -61.625 Base-Backbone interact. energy: -0.080 local terms energy: -71.169333 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -14.922 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -196.088048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.088048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.469160 (E_RNA) where: Base-Base interactions energy: -139.433 where: short stacking energy: -52.953 Base-Backbone interact. energy: 0.206 local terms energy: -58.933228 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -14.295 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -204.991627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.991627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.174854 (E_RNA) where: Base-Base interactions energy: -137.827 where: short stacking energy: -52.661 Base-Backbone interact. energy: 1.383 local terms energy: -68.731036 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -14.692 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: 175 Temperature: 1.157143 Total energy: -176.796413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.796413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.488996 (E_RNA) where: Base-Base interactions energy: -124.683 where: short stacking energy: -50.040 Base-Backbone interact. energy: -0.902 local terms energy: -56.903620 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -10.032 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 5.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -136.651873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.651873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.375590 (E_RNA) where: Base-Base interactions energy: -88.861 where: short stacking energy: -20.779 Base-Backbone interact. energy: -0.517 local terms energy: -50.336020 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -144.236072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.236072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.306764 (E_RNA) where: Base-Base interactions energy: -93.755 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.170 local terms energy: -54.382430 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -83.410038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.410038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.375337 (E_RNA) where: Base-Base interactions energy: -55.308 where: short stacking energy: -22.242 Base-Backbone interact. energy: 1.966 local terms energy: -42.033351 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -1.063 tors. eta vs tors. theta energy: 0.563 Dist. restrs. and SS energy: 11.965 (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: 176 Temperature: 0.900000 Total energy: -230.413861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.413861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.607987 (E_RNA) where: Base-Base interactions energy: -147.340 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.086 local terms energy: -84.445661 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -220.218505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.218505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.507958 (E_RNA) where: Base-Base interactions energy: -147.800 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.421 local terms energy: -72.311517 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -11.497 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -209.402440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.402440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.772021 (E_RNA) where: Base-Base interactions energy: -138.070 where: short stacking energy: -56.060 Base-Backbone interact. energy: -0.803 local terms energy: -70.898846 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -10.927 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -198.492131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.492131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.248806 (E_RNA) where: Base-Base interactions energy: -136.740 where: short stacking energy: -51.636 Base-Backbone interact. energy: -0.326 local terms energy: -64.720072 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.538 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -176.521401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.521401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.896429 (E_RNA) where: Base-Base interactions energy: -109.672 where: short stacking energy: -43.183 Base-Backbone interact. energy: -1.645 local terms energy: -67.283059 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -148.837661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.837661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.379053 (E_RNA) where: Base-Base interactions energy: -96.567 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.833 local terms energy: -58.911938 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -137.596518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.596518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.329835 (E_RNA) where: Base-Base interactions energy: -92.975 where: short stacking energy: -26.825 Base-Backbone interact. energy: -0.704 local terms energy: -47.651382 where: bonds (distance) C4'-P energy: -7.363 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -70.004933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.004933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.290224 (E_RNA) where: Base-Base interactions energy: -43.580 where: short stacking energy: -12.216 Base-Backbone interact. energy: -0.413 local terms energy: -35.297453 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: 6.336 Dist. restrs. and SS energy: 9.285 (S_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: 177 Temperature: 0.900000 Total energy: -216.799139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.799139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.262651 (E_RNA) where: Base-Base interactions energy: -139.819 where: short stacking energy: -60.250 Base-Backbone interact. energy: -0.117 local terms energy: -77.326489 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -222.459784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.459784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.744583 (E_RNA) where: Base-Base interactions energy: -148.964 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.473 local terms energy: -74.264750 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -213.611413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.611413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.171934 (E_RNA) where: Base-Base interactions energy: -134.860 where: short stacking energy: -53.862 Base-Backbone interact. energy: -0.879 local terms energy: -78.432492 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -187.036610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.036610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.568602 (E_RNA) where: Base-Base interactions energy: -116.955 where: short stacking energy: -45.052 Base-Backbone interact. energy: -1.962 local terms energy: -68.652039 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -184.809717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.809717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.255894 (E_RNA) where: Base-Base interactions energy: -127.096 where: short stacking energy: -39.959 Base-Backbone interact. energy: -0.441 local terms energy: -60.470706 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -5.234 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -144.505497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.505497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.927675 (E_RNA) where: Base-Base interactions energy: -90.969 where: short stacking energy: -29.351 Base-Backbone interact. energy: 0.152 local terms energy: -61.110993 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -147.757765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.757765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.972371 (E_RNA) where: Base-Base interactions energy: -94.599 where: short stacking energy: -36.920 Base-Backbone interact. energy: -0.162 local terms energy: -58.211670 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -59.573588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.573588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.630150 (E_RNA) where: Base-Base interactions energy: -35.990 where: short stacking energy: -10.275 Base-Backbone interact. energy: -0.798 local terms energy: -41.440312 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -3.279 tors. eta vs tors. theta energy: 6.326 Dist. restrs. and SS energy: 16.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -215.546213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.546213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.697284 (E_RNA) where: Base-Base interactions energy: -139.079 where: short stacking energy: -53.695 Base-Backbone interact. energy: -0.650 local terms energy: -75.968355 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -219.639635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.639635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.958676 (E_RNA) where: Base-Base interactions energy: -148.203 where: short stacking energy: -59.701 Base-Backbone interact. energy: -0.284 local terms energy: -73.168621 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -205.671689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.671689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.952295 (E_RNA) where: Base-Base interactions energy: -137.970 where: short stacking energy: -54.673 Base-Backbone interact. energy: 0.562 local terms energy: -68.543752 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -180.557577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.557577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.876261 (E_RNA) where: Base-Base interactions energy: -113.313 where: short stacking energy: -43.348 Base-Backbone interact. energy: -1.294 local terms energy: -68.269241 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -7.545 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: 5 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -191.500684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.500684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.946047 (E_RNA) where: Base-Base interactions energy: -132.456 where: short stacking energy: -49.563 Base-Backbone interact. energy: -0.258 local terms energy: -62.178813 where: bonds (distance) C4'-P energy: -7.471 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -10.771 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -163.953666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.953666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.759745 (E_RNA) where: Base-Base interactions energy: -108.757 where: short stacking energy: -42.843 Base-Backbone interact. energy: -0.531 local terms energy: -58.471426 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -141.040630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.040630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.817018 (E_RNA) where: Base-Base interactions energy: -91.360 where: short stacking energy: -31.781 Base-Backbone interact. energy: -0.151 local terms energy: -57.248633 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -5.349 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -50.239566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.239566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.661183 (E_RNA) where: Base-Base interactions energy: -25.668 where: short stacking energy: -14.196 Base-Backbone interact. energy: -0.410 local terms energy: -37.583090 where: bonds (distance) C4'-P energy: -6.784 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 13.422 (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: 179 Temperature: 0.900000 Total energy: -235.378049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.378049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.534400 (E_RNA) where: Base-Base interactions energy: -155.476 where: short stacking energy: -69.666 Base-Backbone interact. energy: -0.767 local terms energy: -79.291381 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -16.852 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: 6 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -221.772220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.772220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.178765 (E_RNA) where: Base-Base interactions energy: -147.231 where: short stacking energy: -68.713 Base-Backbone interact. energy: -0.216 local terms energy: -74.781732 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -202.199322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.199322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.142628 (E_RNA) where: Base-Base interactions energy: -127.147 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.516 local terms energy: -75.479897 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -186.431430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.431430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.766273 (E_RNA) where: Base-Base interactions energy: -117.510 where: short stacking energy: -42.765 Base-Backbone interact. energy: -1.268 local terms energy: -67.987365 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -10.789 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: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -194.026902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.026902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.329379 (E_RNA) where: Base-Base interactions energy: -125.728 where: short stacking energy: -44.268 Base-Backbone interact. energy: -0.437 local terms energy: -71.439060 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -12.223 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -178.546045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.546045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.616550 (E_RNA) where: Base-Base interactions energy: -126.356 where: short stacking energy: -52.505 Base-Backbone interact. energy: -0.460 local terms energy: -56.800752 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -6.770 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -117.924071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.924071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.206812 (E_RNA) where: Base-Base interactions energy: -83.037 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.256 local terms energy: -45.914583 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -9.794 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 11.283 (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: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -64.172478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.172478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.538595 (E_RNA) where: Base-Base interactions energy: -41.894 where: short stacking energy: -23.380 Base-Backbone interact. energy: -0.323 local terms energy: -41.370685 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -8.328 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 17.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -246.579592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.579592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.654767 (E_RNA) where: Base-Base interactions energy: -158.187 where: short stacking energy: -69.986 Base-Backbone interact. energy: -0.469 local terms energy: -87.998188 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -18.597 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -217.818832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.818832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.004012 (E_RNA) where: Base-Base interactions energy: -139.804 where: short stacking energy: -56.697 Base-Backbone interact. energy: -0.212 local terms energy: -78.466590 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -198.980855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.980855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.239822 (E_RNA) where: Base-Base interactions energy: -135.461 where: short stacking energy: -54.730 Base-Backbone interact. energy: -0.597 local terms energy: -63.181706 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -8.233 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: 4 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -171.866030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.866030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.061568 (E_RNA) where: Base-Base interactions energy: -108.447 where: short stacking energy: -41.958 Base-Backbone interact. energy: 0.996 local terms energy: -65.610060 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 1.196 (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: 5 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -192.126644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.126644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.370557 (E_RNA) where: Base-Base interactions energy: -126.794 where: short stacking energy: -46.844 Base-Backbone interact. energy: -0.213 local terms energy: -65.394910 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -151.725307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.725307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.058118 (E_RNA) where: Base-Base interactions energy: -95.428 where: short stacking energy: -38.557 Base-Backbone interact. energy: -0.634 local terms energy: -61.996650 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 6.333 (S_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: 180 Temperature: 1.285714 Total energy: -126.189583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.189583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.578092 (E_RNA) where: Base-Base interactions energy: -74.748 where: short stacking energy: -18.847 Base-Backbone interact. energy: -0.207 local terms energy: -57.622716 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -100.104086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.104086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.409808 (E_RNA) where: Base-Base interactions energy: -61.521 where: short stacking energy: -24.980 Base-Backbone interact. energy: -0.173 local terms energy: -45.715478 where: bonds (distance) C4'-P energy: -11.436 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -223.061659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.061659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.537291 (E_RNA) where: Base-Base interactions energy: -146.643 where: short stacking energy: -63.476 Base-Backbone interact. energy: -0.493 local terms energy: -76.401897 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -17.163 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: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -225.404699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.404699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.041075 (E_RNA) where: Base-Base interactions energy: -145.724 where: short stacking energy: -63.385 Base-Backbone interact. energy: -0.228 local terms energy: -81.096802 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -206.413702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.413702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.559221 (E_RNA) where: Base-Base interactions energy: -136.981 where: short stacking energy: -51.886 Base-Backbone interact. energy: -1.058 local terms energy: -68.520046 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -9.110 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: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -195.744115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.744115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.679577 (E_RNA) where: Base-Base interactions energy: -127.632 where: short stacking energy: -48.615 Base-Backbone interact. energy: -0.553 local terms energy: -75.359168 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.865 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -150.035956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.035956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.652424 (E_RNA) where: Base-Base interactions energy: -94.262 where: short stacking energy: -32.266 Base-Backbone interact. energy: 3.507 local terms energy: -62.723385 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -10.561 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -9.636 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -141.705425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.705425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.419403 (E_RNA) where: Base-Base interactions energy: -88.044 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.499 local terms energy: -61.839876 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -5.158 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -164.197491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.197491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.040491 (E_RNA) where: Base-Base interactions energy: -111.734 where: short stacking energy: -39.708 Base-Backbone interact. energy: -0.225 local terms energy: -62.593836 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -131.523706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.523706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.119594 (E_RNA) where: Base-Base interactions energy: -89.402 where: short stacking energy: -38.100 Base-Backbone interact. energy: -0.449 local terms energy: -47.042426 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -6.151 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -4.929 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -222.216562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.216562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.499911 (E_RNA) where: Base-Base interactions energy: -141.394 where: short stacking energy: -58.021 Base-Backbone interact. energy: -0.263 local terms energy: -80.843050 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -18.020 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -216.289766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.289766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.412945 (E_RNA) where: Base-Base interactions energy: -142.254 where: short stacking energy: -56.762 Base-Backbone interact. energy: -0.528 local terms energy: -73.630249 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -13.008 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: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -213.485527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.485527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.221161 (E_RNA) where: Base-Base interactions energy: -144.582 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.182 local terms energy: -71.903445 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -207.421487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.421487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.744513 (E_RNA) where: Base-Base interactions energy: -138.838 where: short stacking energy: -51.485 Base-Backbone interact. energy: -0.643 local terms energy: -68.263662 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -153.523684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.523684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.328041 (E_RNA) where: Base-Base interactions energy: -101.580 where: short stacking energy: -43.451 Base-Backbone interact. energy: 1.521 local terms energy: -56.023451 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -159.155995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.155995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.702264 (E_RNA) where: Base-Base interactions energy: -103.045 where: short stacking energy: -28.726 Base-Backbone interact. energy: -0.120 local terms energy: -61.994492 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -133.429811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.429811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.191531 (E_RNA) where: Base-Base interactions energy: -87.500 where: short stacking energy: -35.609 Base-Backbone interact. energy: -0.285 local terms energy: -50.406760 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -12.054 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -136.906816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.906816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.959116 (E_RNA) where: Base-Base interactions energy: -91.078 where: short stacking energy: -23.629 Base-Backbone interact. energy: -0.203 local terms energy: -48.677744 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -7.054 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -220.745377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.745377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.847537 (E_RNA) where: Base-Base interactions energy: -137.027 where: short stacking energy: -59.535 Base-Backbone interact. energy: -0.185 local terms energy: -83.634786 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -19.349 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: 183 Temperature: 0.964286 Total energy: -208.317600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.317600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.447855 (E_RNA) where: Base-Base interactions energy: -143.578 where: short stacking energy: -63.236 Base-Backbone interact. energy: -0.314 local terms energy: -65.697115 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 0.130 (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: 3 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -218.120318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.120318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.334605 (E_RNA) where: Base-Base interactions energy: -148.500 where: short stacking energy: -56.508 Base-Backbone interact. energy: -0.519 local terms energy: -69.314806 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -203.629579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.629579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.691908 (E_RNA) where: Base-Base interactions energy: -131.569 where: short stacking energy: -53.174 Base-Backbone interact. energy: -0.655 local terms energy: -71.467019 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -154.872062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.872062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.222590 (E_RNA) where: Base-Base interactions energy: -96.479 where: short stacking energy: -33.720 Base-Backbone interact. energy: -1.143 local terms energy: -60.906035 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 3.351 (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: 7 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -152.969414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.969414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.995143 (E_RNA) where: Base-Base interactions energy: -91.755 where: short stacking energy: -27.710 Base-Backbone interact. energy: -0.555 local terms energy: -63.846036 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -130.343535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.343535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.433873 (E_RNA) where: Base-Base interactions energy: -77.462 where: short stacking energy: -29.142 Base-Backbone interact. energy: -0.262 local terms energy: -56.710154 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -8.436 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: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -133.180072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.180072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.448508 (E_RNA) where: Base-Base interactions energy: -88.703 where: short stacking energy: -37.614 Base-Backbone interact. energy: -0.554 local terms energy: -49.191163 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -13.288 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -6.595 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -232.895624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.895624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.014238 (E_RNA) where: Base-Base interactions energy: -150.010 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.227 local terms energy: -82.776741 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -206.012985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.012985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.424982 (E_RNA) where: Base-Base interactions energy: -131.770 where: short stacking energy: -49.663 Base-Backbone interact. energy: -0.340 local terms energy: -77.645128 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -220.107109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.107109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.540150 (E_RNA) where: Base-Base interactions energy: -144.371 where: short stacking energy: -63.095 Base-Backbone interact. energy: -0.766 local terms energy: -75.402950 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -11.865 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -197.618005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.618005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.904509 (E_RNA) where: Base-Base interactions energy: -130.878 where: short stacking energy: -48.089 Base-Backbone interact. energy: -1.381 local terms energy: -65.645617 where: bonds (distance) C4'-P energy: -8.285 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -12.606 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -184.170902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.170902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.631310 (E_RNA) where: Base-Base interactions energy: -120.004 where: short stacking energy: -45.515 Base-Backbone interact. energy: -0.239 local terms energy: -67.388229 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -11.359 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -147.173960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.173960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.249950 (E_RNA) where: Base-Base interactions energy: -97.035 where: short stacking energy: -37.797 Base-Backbone interact. energy: 1.397 local terms energy: -56.945159 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -6.117 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -147.771336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.771336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.221860 (E_RNA) where: Base-Base interactions energy: -99.897 where: short stacking energy: -40.638 Base-Backbone interact. energy: -0.306 local terms energy: -51.270628 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -128.898230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.898230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.959640 (E_RNA) where: Base-Base interactions energy: -80.241 where: short stacking energy: -30.114 Base-Backbone interact. energy: -0.448 local terms energy: -55.828001 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -9.426 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: 0.173 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -227.770612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.770612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.086491 (E_RNA) where: Base-Base interactions energy: -145.633 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.092 local terms energy: -82.437381 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -195.879900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.879900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.244602 (E_RNA) where: Base-Base interactions energy: -127.204 where: short stacking energy: -47.721 Base-Backbone interact. energy: -0.548 local terms energy: -68.492394 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -208.026278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.026278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.492299 (E_RNA) where: Base-Base interactions energy: -132.776 where: short stacking energy: -48.463 Base-Backbone interact. energy: -0.053 local terms energy: -76.132937 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -12.653 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -203.841522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.841522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.080146 (E_RNA) where: Base-Base interactions energy: -132.754 where: short stacking energy: -48.300 Base-Backbone interact. energy: -0.781 local terms energy: -70.544874 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -170.588072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.588072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.497419 (E_RNA) where: Base-Base interactions energy: -103.285 where: short stacking energy: -36.638 Base-Backbone interact. energy: -0.062 local terms energy: -71.150720 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -12.480 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -151.934496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.934496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.820726 (E_RNA) where: Base-Base interactions energy: -103.539 where: short stacking energy: -33.976 Base-Backbone interact. energy: -0.795 local terms energy: -48.487106 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -4.168 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -8.281 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -140.676308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.676308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.440030 (E_RNA) where: Base-Base interactions energy: -85.455 where: short stacking energy: -34.212 Base-Backbone interact. energy: -0.656 local terms energy: -62.059404 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -122.765118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.765118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.818884 (E_RNA) where: Base-Base interactions energy: -80.573 where: short stacking energy: -25.781 Base-Backbone interact. energy: -0.584 local terms energy: -47.661159 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -0.507 tors. eta vs tors. theta energy: -1.848 Dist. restrs. and SS energy: 6.054 (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: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -214.705475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.705475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.933697 (E_RNA) where: Base-Base interactions energy: -144.096 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.159 local terms energy: -72.777879 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -209.463353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.463353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.028127 (E_RNA) where: Base-Base interactions energy: -139.495 where: short stacking energy: -56.350 Base-Backbone interact. energy: -0.629 local terms energy: -70.708644 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -209.137851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.137851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.637473 (E_RNA) where: Base-Base interactions energy: -135.883 where: short stacking energy: -44.445 Base-Backbone interact. energy: -0.607 local terms energy: -73.147428 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -199.010168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.010168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.128138 (E_RNA) where: Base-Base interactions energy: -135.062 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.175 local terms energy: -65.764954 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -8.531 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -171.016044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.016044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.123071 (E_RNA) where: Base-Base interactions energy: -104.587 where: short stacking energy: -46.991 Base-Backbone interact. energy: -0.054 local terms energy: -70.482413 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -12.910 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -153.902402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.902402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.917605 (E_RNA) where: Base-Base interactions energy: -111.637 where: short stacking energy: -36.807 Base-Backbone interact. energy: -0.895 local terms energy: -42.385755 where: bonds (distance) C4'-P energy: -7.492 bonds (distance) P-C4' energy: -8.098 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -168.547871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.547871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.820986 (E_RNA) where: Base-Base interactions energy: -118.926 where: short stacking energy: -47.806 Base-Backbone interact. energy: -0.634 local terms energy: -51.260910 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -10.538 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -119.018288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.018288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.510357 (E_RNA) where: Base-Base interactions energy: -78.994 where: short stacking energy: -28.351 Base-Backbone interact. energy: -0.402 local terms energy: -47.113816 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -12.183 flat angles P-C4'-P energy: -3.822 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 7.492 (S_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: 187 Temperature: 0.900000 Total energy: -219.686532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.686532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.931925 (E_RNA) where: Base-Base interactions energy: -146.829 where: short stacking energy: -60.494 Base-Backbone interact. energy: -0.054 local terms energy: -74.048852 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 1.245 (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: 187 Temperature: 0.964286 Total energy: -215.587168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.587168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.587168 (E_RNA) where: Base-Base interactions energy: -140.556 where: short stacking energy: -51.731 Base-Backbone interact. energy: 0.357 local terms energy: -75.388189 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -13.588 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: 187 Temperature: 1.028571 Total energy: -206.226400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.226400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.524906 (E_RNA) where: Base-Base interactions energy: -138.386 where: short stacking energy: -53.277 Base-Backbone interact. energy: 0.043 local terms energy: -68.181995 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -11.717 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: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -207.472912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.472912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.735320 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -57.355 Base-Backbone interact. energy: -0.228 local terms energy: -75.537913 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -167.528140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.528140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.421453 (E_RNA) where: Base-Base interactions energy: -107.425 where: short stacking energy: -50.145 Base-Backbone interact. energy: -0.063 local terms energy: -64.035089 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -6.454 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -181.379566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.379566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.707472 (E_RNA) where: Base-Base interactions energy: -128.910 where: short stacking energy: -57.763 Base-Backbone interact. energy: 0.900 local terms energy: -55.697260 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 2.328 (S_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: 187 Temperature: 1.285714 Total energy: -128.609080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.609080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.120485 (E_RNA) where: Base-Base interactions energy: -83.562 where: short stacking energy: -21.550 Base-Backbone interact. energy: 1.968 local terms energy: -50.040239 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -150.647920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.647920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.913066 (E_RNA) where: Base-Base interactions energy: -99.606 where: short stacking energy: -34.144 Base-Backbone interact. energy: 0.045 local terms energy: -57.274087 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -218.944336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.944336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.076220 (E_RNA) where: Base-Base interactions energy: -150.595 where: short stacking energy: -65.575 Base-Backbone interact. energy: -0.219 local terms energy: -68.745316 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -216.999638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.999638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.147179 (E_RNA) where: Base-Base interactions energy: -143.037 where: short stacking energy: -55.374 Base-Backbone interact. energy: -0.058 local terms energy: -74.051914 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -10.969 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: 5 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -199.351609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.351609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.317113 (E_RNA) where: Base-Base interactions energy: -132.616 where: short stacking energy: -59.837 Base-Backbone interact. energy: -0.522 local terms energy: -67.868945 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -13.623 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -203.481474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.481474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.733919 (E_RNA) where: Base-Base interactions energy: -132.401 where: short stacking energy: -56.832 Base-Backbone interact. energy: -0.776 local terms energy: -70.556856 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -11.799 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: 4 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -186.594787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.594787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.797545 (E_RNA) where: Base-Base interactions energy: -125.272 where: short stacking energy: -46.499 Base-Backbone interact. energy: -0.955 local terms energy: -61.570989 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -5.445 tors. eta vs tors. theta energy: -8.275 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -169.108830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.108830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.730586 (E_RNA) where: Base-Base interactions energy: -102.588 where: short stacking energy: -44.538 Base-Backbone interact. energy: -0.115 local terms energy: -72.457448 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 5.622 (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: 2 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -149.820435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.820435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.502336 (E_RNA) where: Base-Base interactions energy: -96.720 where: short stacking energy: -32.462 Base-Backbone interact. energy: -0.120 local terms energy: -56.162518 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -112.912915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.912915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.930861 (E_RNA) where: Base-Base interactions energy: -56.927 where: short stacking energy: -20.373 Base-Backbone interact. energy: -1.065 local terms energy: -57.938892 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -217.268776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.268776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.470232 (E_RNA) where: Base-Base interactions energy: -141.604 where: short stacking energy: -56.174 Base-Backbone interact. energy: 0.097 local terms energy: -78.595211 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -216.429327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.429327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.769069 (E_RNA) where: Base-Base interactions energy: -140.896 where: short stacking energy: -56.406 Base-Backbone interact. energy: -0.700 local terms energy: -75.172343 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -13.660 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: 5 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -208.468519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.468519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.740670 (E_RNA) where: Base-Base interactions energy: -142.761 where: short stacking energy: -54.954 Base-Backbone interact. energy: -0.681 local terms energy: -65.645219 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -198.324583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.324583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.543879 (E_RNA) where: Base-Base interactions energy: -132.614 where: short stacking energy: -53.710 Base-Backbone interact. energy: -0.274 local terms energy: -65.656063 where: bonds (distance) C4'-P energy: -8.456 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -192.662313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.662313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.167826 (E_RNA) where: Base-Base interactions energy: -132.351 where: short stacking energy: -50.181 Base-Backbone interact. energy: 0.194 local terms energy: -61.874703 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -171.170395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.170395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.628183 (E_RNA) where: Base-Base interactions energy: -116.630 where: short stacking energy: -45.758 Base-Backbone interact. energy: -0.461 local terms energy: -60.215255 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -5.790 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -143.032592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.032592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.613089 (E_RNA) where: Base-Base interactions energy: -96.801 where: short stacking energy: -31.393 Base-Backbone interact. energy: -0.653 local terms energy: -50.581042 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -129.281264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.281264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.370687 (E_RNA) where: Base-Base interactions energy: -82.260 where: short stacking energy: -21.624 Base-Backbone interact. energy: 1.265 local terms energy: -50.375167 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -218.650554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.650554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.749819 (E_RNA) where: Base-Base interactions energy: -139.463 where: short stacking energy: -52.491 Base-Backbone interact. energy: -0.071 local terms energy: -79.215435 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -202.679005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.679005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.028367 (E_RNA) where: Base-Base interactions energy: -136.872 where: short stacking energy: -52.147 Base-Backbone interact. energy: -0.706 local terms energy: -65.450109 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -204.361571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.361571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.726111 (E_RNA) where: Base-Base interactions energy: -132.045 where: short stacking energy: -50.928 Base-Backbone interact. energy: -0.233 local terms energy: -72.448235 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -13.059 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: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -223.522365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.522365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.844083 (E_RNA) where: Base-Base interactions energy: -146.353 where: short stacking energy: -61.552 Base-Backbone interact. energy: -0.705 local terms energy: -76.785308 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -15.715 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: 7 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -187.314130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.314130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.375868 (E_RNA) where: Base-Base interactions energy: -115.621 where: short stacking energy: -54.778 Base-Backbone interact. energy: -0.323 local terms energy: -75.605554 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -14.149 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -204.656343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.656343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.824412 (E_RNA) where: Base-Base interactions energy: -139.144 where: short stacking energy: -55.345 Base-Backbone interact. energy: 1.518 local terms energy: -67.198955 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -151.051330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.051330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.666337 (E_RNA) where: Base-Base interactions energy: -95.157 where: short stacking energy: -32.128 Base-Backbone interact. energy: -0.239 local terms energy: -61.211847 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -11.020 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -131.861034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.861034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.218261 (E_RNA) where: Base-Base interactions energy: -84.151 where: short stacking energy: -32.959 Base-Backbone interact. energy: -0.068 local terms energy: -53.264993 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -224.221139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.221139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720856 (E_RNA) where: Base-Base interactions energy: -149.643 where: short stacking energy: -58.799 Base-Backbone interact. energy: -0.175 local terms energy: -77.210169 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -199.266255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.266255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.596395 (E_RNA) where: Base-Base interactions energy: -129.643 where: short stacking energy: -49.753 Base-Backbone interact. energy: -0.693 local terms energy: -69.260470 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -11.257 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: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -195.255435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.255435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.323973 (E_RNA) where: Base-Base interactions energy: -128.068 where: short stacking energy: -50.522 Base-Backbone interact. energy: 1.624 local terms energy: -68.880354 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -12.356 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: 7 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -177.743708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.743708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.620350 (E_RNA) where: Base-Base interactions energy: -117.855 where: short stacking energy: -45.209 Base-Backbone interact. energy: -0.313 local terms energy: -63.452816 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -195.124140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.124140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.266317 (E_RNA) where: Base-Base interactions energy: -131.795 where: short stacking energy: -43.481 Base-Backbone interact. energy: -0.631 local terms energy: -62.840116 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -11.413 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: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -194.169773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.169773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.454235 (E_RNA) where: Base-Base interactions energy: -135.551 where: short stacking energy: -48.131 Base-Backbone interact. energy: -0.259 local terms energy: -58.971505 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -154.533817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.533817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.919792 (E_RNA) where: Base-Base interactions energy: -101.015 where: short stacking energy: -34.316 Base-Backbone interact. energy: -0.218 local terms energy: -57.686398 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -11.386 flat angles C4'-P-C4' energy: -9.976 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -64.698485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.698485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.232750 (E_RNA) where: Base-Base interactions energy: -39.128 where: short stacking energy: -20.938 Base-Backbone interact. energy: -0.101 local terms energy: -39.003912 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -10.238 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -1.953 Dist. restrs. and SS energy: 13.534 (S_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: 192 Temperature: 0.900000 Total energy: -214.841886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.841886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.983491 (E_RNA) where: Base-Base interactions energy: -138.348 where: short stacking energy: -50.784 Base-Backbone interact. energy: -0.409 local terms energy: -76.226230 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -11.897 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -214.614621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.614621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.093931 (E_RNA) where: Base-Base interactions energy: -138.090 where: short stacking energy: -60.882 Base-Backbone interact. energy: -0.283 local terms energy: -78.665090 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -17.645 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -188.682077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.682077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.202822 (E_RNA) where: Base-Base interactions energy: -120.288 where: short stacking energy: -46.512 Base-Backbone interact. energy: 0.129 local terms energy: -71.043470 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -197.290932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.290932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.337432 (E_RNA) where: Base-Base interactions energy: -127.357 where: short stacking energy: -48.620 Base-Backbone interact. energy: -0.010 local terms energy: -69.970541 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -193.178652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.178652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.774419 (E_RNA) where: Base-Base interactions energy: -124.818 where: short stacking energy: -53.381 Base-Backbone interact. energy: 0.223 local terms energy: -69.698569 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -183.402789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.402789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.262785 (E_RNA) where: Base-Base interactions energy: -124.544 where: short stacking energy: -54.194 Base-Backbone interact. energy: 0.470 local terms energy: -61.188767 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -12.550 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -147.641131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.641131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.534746 (E_RNA) where: Base-Base interactions energy: -101.498 where: short stacking energy: -30.064 Base-Backbone interact. energy: 0.292 local terms energy: -52.176731 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -93.794977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.794977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.631858 (E_RNA) where: Base-Base interactions energy: -54.040 where: short stacking energy: -24.629 Base-Backbone interact. energy: -0.413 local terms energy: -50.178756 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -9.321 Dist. restrs. and SS energy: 10.837 (S_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: 193 Temperature: 0.900000 Total energy: -224.228081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.228081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.276119 (E_RNA) where: Base-Base interactions energy: -142.647 where: short stacking energy: -55.782 Base-Backbone interact. energy: -0.378 local terms energy: -81.250788 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -16.947 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -232.327807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.327807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.355990 (E_RNA) where: Base-Base interactions energy: -151.209 where: short stacking energy: -62.967 Base-Backbone interact. energy: -0.211 local terms energy: -81.240702 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -186.244768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.244768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.518156 (E_RNA) where: Base-Base interactions energy: -118.305 where: short stacking energy: -44.904 Base-Backbone interact. energy: -0.533 local terms energy: -71.680526 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -183.679270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.679270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.865663 (E_RNA) where: Base-Base interactions energy: -121.151 where: short stacking energy: -45.417 Base-Backbone interact. energy: 0.726 local terms energy: -65.480873 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -11.806 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -165.683898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.683898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.033515 (E_RNA) where: Base-Base interactions energy: -111.159 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.321 local terms energy: -54.554250 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -165.754118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.754118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.027063 (E_RNA) where: Base-Base interactions energy: -112.678 where: short stacking energy: -39.595 Base-Backbone interact. energy: -0.478 local terms energy: -55.523057 where: bonds (distance) C4'-P energy: -12.226 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -5.197 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -137.681318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.681318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.469174 (E_RNA) where: Base-Base interactions energy: -100.617 where: short stacking energy: -35.589 Base-Backbone interact. energy: -0.135 local terms energy: -46.716872 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -4.353 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -95.907775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.907775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.266479 (E_RNA) where: Base-Base interactions energy: -57.067 where: short stacking energy: -16.303 Base-Backbone interact. energy: -1.307 local terms energy: -41.892538 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -6.321 flat angles P-C4'-P energy: 0.291 tors. eta vs tors. theta energy: -0.884 Dist. restrs. and SS energy: 4.359 (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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -220.691527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.691527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.762246 (E_RNA) where: Base-Base interactions energy: -139.737 where: short stacking energy: -64.900 Base-Backbone interact. energy: -0.226 local terms energy: -81.298934 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -22.012 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -206.237734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.237734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.515340 (E_RNA) where: Base-Base interactions energy: -139.224 where: short stacking energy: -53.730 Base-Backbone interact. energy: -0.485 local terms energy: -66.806753 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -200.420548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.420548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.565203 (E_RNA) where: Base-Base interactions energy: -141.196 where: short stacking energy: -53.669 Base-Backbone interact. energy: -0.606 local terms energy: -58.763143 where: bonds (distance) C4'-P energy: -11.098 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -176.969637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.969637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.630956 (E_RNA) where: Base-Base interactions energy: -116.325 where: short stacking energy: -41.948 Base-Backbone interact. energy: -0.179 local terms energy: -63.127695 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -13.540 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -11.069 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -185.056695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.056695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.330246 (E_RNA) where: Base-Base interactions energy: -121.555 where: short stacking energy: -48.591 Base-Backbone interact. energy: 0.550 local terms energy: -66.399893 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -177.847983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.847983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.514184 (E_RNA) where: Base-Base interactions energy: -119.101 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.456 local terms energy: -61.956721 where: bonds (distance) C4'-P energy: -8.947 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -129.524778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.524778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.766311 (E_RNA) where: Base-Base interactions energy: -84.845 where: short stacking energy: -32.889 Base-Backbone interact. energy: 0.344 local terms energy: -50.566249 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -0.808 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -147.402068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.402068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.278675 (E_RNA) where: Base-Base interactions energy: -94.699 where: short stacking energy: -32.091 Base-Backbone interact. energy: -0.235 local terms energy: -60.344815 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 7.877 (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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -235.546678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.546678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.170967 (E_RNA) where: Base-Base interactions energy: -145.245 where: short stacking energy: -67.939 Base-Backbone interact. energy: 0.160 local terms energy: -91.216634 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -204.330655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.330655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.539357 (E_RNA) where: Base-Base interactions energy: -132.955 where: short stacking energy: -55.777 Base-Backbone interact. energy: -0.657 local terms energy: -71.212385 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -12.140 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.209 (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: 5 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -205.873355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.873355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.678648 (E_RNA) where: Base-Base interactions energy: -135.576 where: short stacking energy: -55.617 Base-Backbone interact. energy: -0.388 local terms energy: -71.928834 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -12.150 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -191.593354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.593354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.766037 (E_RNA) where: Base-Base interactions energy: -127.878 where: short stacking energy: -50.340 Base-Backbone interact. energy: -0.344 local terms energy: -65.544130 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -10.958 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -182.948310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.948310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.185681 (E_RNA) where: Base-Base interactions energy: -118.858 where: short stacking energy: -51.233 Base-Backbone interact. energy: -1.347 local terms energy: -65.979903 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -193.349346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.349346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.972170 (E_RNA) where: Base-Base interactions energy: -126.726 where: short stacking energy: -48.000 Base-Backbone interact. energy: -0.240 local terms energy: -69.006464 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -13.345 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -113.459806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.459806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.887128 (E_RNA) where: Base-Base interactions energy: -76.726 where: short stacking energy: -35.273 Base-Backbone interact. energy: -0.913 local terms energy: -46.823194 where: bonds (distance) C4'-P energy: -6.808 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -2.591 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -119.038101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.038101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.202296 (E_RNA) where: Base-Base interactions energy: -64.553 where: short stacking energy: -23.834 Base-Backbone interact. energy: -0.121 local terms energy: -62.528615 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 8.164 (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: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -213.693964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.693964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.743360 (E_RNA) where: Base-Base interactions energy: -140.820 where: short stacking energy: -57.363 Base-Backbone interact. energy: -0.468 local terms energy: -72.455102 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -221.621350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.621350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.372696 (E_RNA) where: Base-Base interactions energy: -140.876 where: short stacking energy: -62.384 Base-Backbone interact. energy: -0.383 local terms energy: -82.070769 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -207.203004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.203004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.512283 (E_RNA) where: Base-Base interactions energy: -141.241 where: short stacking energy: -62.197 Base-Backbone interact. energy: -0.322 local terms energy: -66.949306 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -15.569 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -178.096605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.096605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.091990 (E_RNA) where: Base-Base interactions energy: -124.624 where: short stacking energy: -49.197 Base-Backbone interact. energy: -0.132 local terms energy: -58.335625 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -175.245663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.245663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.947597 (E_RNA) where: Base-Base interactions energy: -116.248 where: short stacking energy: -36.503 Base-Backbone interact. energy: -0.118 local terms energy: -59.581991 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -180.864216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.864216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.146265 (E_RNA) where: Base-Base interactions energy: -128.475 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.677 local terms energy: -51.994990 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -10.339 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -8.117 tors. eta vs tors. theta energy: -7.662 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: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -131.243460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.243460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.059196 (E_RNA) where: Base-Base interactions energy: -82.042 where: short stacking energy: -31.170 Base-Backbone interact. energy: -0.135 local terms energy: -54.882279 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -120.156035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.156035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.676523 (E_RNA) where: Base-Base interactions energy: -80.881 where: short stacking energy: -31.924 Base-Backbone interact. energy: -0.101 local terms energy: -46.694620 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -5.695 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -209.504471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.504471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.575154 (E_RNA) where: Base-Base interactions energy: -141.037 where: short stacking energy: -51.876 Base-Backbone interact. energy: -0.575 local terms energy: -67.962535 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -212.111866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.111866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.172554 (E_RNA) where: Base-Base interactions energy: -138.657 where: short stacking energy: -59.375 Base-Backbone interact. energy: -0.380 local terms energy: -75.135683 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -15.307 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: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -220.236129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.236129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.682361 (E_RNA) where: Base-Base interactions energy: -146.271 where: short stacking energy: -65.335 Base-Backbone interact. energy: -0.317 local terms energy: -76.535424 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -180.046490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.046490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.437603 (E_RNA) where: Base-Base interactions energy: -133.250 where: short stacking energy: -48.364 Base-Backbone interact. energy: 0.853 local terms energy: -49.040785 where: bonds (distance) C4'-P energy: -10.565 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -5.395 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -177.814382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.814382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.501873 (E_RNA) where: Base-Base interactions energy: -117.988 where: short stacking energy: -46.899 Base-Backbone interact. energy: -0.290 local terms energy: -68.224110 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -156.281499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.281499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.834453 (E_RNA) where: Base-Base interactions energy: -113.165 where: short stacking energy: -34.585 Base-Backbone interact. energy: -0.691 local terms energy: -42.978882 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -7.875 flat angles C4'-P-C4' energy: -7.406 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -3.988 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: 2 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -128.011665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.011665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.790239 (E_RNA) where: Base-Base interactions energy: -78.726 where: short stacking energy: -23.609 Base-Backbone interact. energy: 0.279 local terms energy: -54.953161 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -140.987837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.987837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.277831 (E_RNA) where: Base-Base interactions energy: -105.387 where: short stacking energy: -31.373 Base-Backbone interact. energy: 0.612 local terms energy: -42.578854 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -8.477 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -1.068 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -220.011941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.011941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.043221 (E_RNA) where: Base-Base interactions energy: -139.282 where: short stacking energy: -58.921 Base-Backbone interact. energy: -0.359 local terms energy: -80.402293 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -15.953 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: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -204.091341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.091341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.328828 (E_RNA) where: Base-Base interactions energy: -136.230 where: short stacking energy: -52.785 Base-Backbone interact. energy: -0.444 local terms energy: -67.978591 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.237 (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: 7 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -197.316556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.316556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.280013 (E_RNA) where: Base-Base interactions energy: -134.566 where: short stacking energy: -49.240 Base-Backbone interact. energy: -0.415 local terms energy: -64.299789 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 1.963 (S_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: 198 Temperature: 1.092857 Total energy: -216.362604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.362604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.777296 (E_RNA) where: Base-Base interactions energy: -144.227 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.252 local terms energy: -72.802309 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -174.319346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.319346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.937386 (E_RNA) where: Base-Base interactions energy: -122.735 where: short stacking energy: -43.243 Base-Backbone interact. energy: -0.122 local terms energy: -59.409429 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -178.099919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.099919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.034124 (E_RNA) where: Base-Base interactions energy: -120.014 where: short stacking energy: -46.573 Base-Backbone interact. energy: -0.079 local terms energy: -58.941009 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -7.627 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -10.799 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -151.217421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.217421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.260179 (E_RNA) where: Base-Base interactions energy: -104.061 where: short stacking energy: -39.575 Base-Backbone interact. energy: -0.148 local terms energy: -51.843064 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -133.729872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.729872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.327119 (E_RNA) where: Base-Base interactions energy: -89.346 where: short stacking energy: -32.757 Base-Backbone interact. energy: -0.606 local terms energy: -51.374893 where: bonds (distance) C4'-P energy: -13.162 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -2.377 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Two-chained_RNA-10146d25_01 ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -227.029439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.029439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.167692 (E_RNA) where: Base-Base interactions energy: -147.178 where: short stacking energy: -62.186 Base-Backbone interact. energy: -0.370 local terms energy: -79.619229 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -17.130 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: 7 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -198.616661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.616661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.802929 (E_RNA) where: Base-Base interactions energy: -135.995 where: short stacking energy: -59.324 Base-Backbone interact. energy: -0.569 local terms energy: -64.239435 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -8.759 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: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -188.182325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.182325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.489411 (E_RNA) where: Base-Base interactions energy: -127.371 where: short stacking energy: -48.537 Base-Backbone interact. energy: 1.251 local terms energy: -62.370084 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -15.375 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -208.621958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.621958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.638431 (E_RNA) where: Base-Base interactions energy: -136.957 where: short stacking energy: -51.650 Base-Backbone interact. energy: 0.488 local terms energy: -72.934029 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -177.318722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.318722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.725549 (E_RNA) where: Base-Base interactions energy: -123.868 where: short stacking energy: -42.099 Base-Backbone interact. energy: -0.497 local terms energy: -54.656680 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -187.993247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.993247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.651849 (E_RNA) where: Base-Base interactions energy: -125.372 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.161 local terms energy: -64.118813 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 1.659 (S_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: 199 Temperature: 1.285714 Total energy: -139.923668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.923668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.153240 (E_RNA) where: Base-Base interactions energy: -93.024 where: short stacking energy: -25.914 Base-Backbone interact. energy: -0.126 local terms energy: -54.597468 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -7.816 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -115.722791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.722791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690504 (E_RNA) where: Base-Base interactions energy: -78.007 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.743 local terms energy: -45.940910 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -4.054 Dist. restrs. and SS energy: 8.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -222.850719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.850719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.978656 (E_RNA) where: Base-Base interactions energy: -139.603 where: short stacking energy: -59.946 Base-Backbone interact. energy: -0.270 local terms energy: -83.105136 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -15.026 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: 7 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -199.073007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.073007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.988752 (E_RNA) where: Base-Base interactions energy: -129.319 where: short stacking energy: -48.220 Base-Backbone interact. energy: -0.164 local terms energy: -71.506293 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -13.272 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -221.754099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.754099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.992696 (E_RNA) where: Base-Base interactions energy: -145.700 where: short stacking energy: -59.810 Base-Backbone interact. energy: -0.528 local terms energy: -76.045670 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -194.450710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.450710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.736031 (E_RNA) where: Base-Base interactions energy: -121.771 where: short stacking energy: -42.704 Base-Backbone interact. energy: -0.467 local terms energy: -72.740244 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -11.919 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -193.077794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.077794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.479664 (E_RNA) where: Base-Base interactions energy: -124.534 where: short stacking energy: -47.520 Base-Backbone interact. energy: -0.307 local terms energy: -69.639271 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -13.518 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: 3 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -180.628142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.466685 (E_RNA) where: Base-Base interactions energy: -127.907 where: short stacking energy: -49.321 Base-Backbone interact. energy: 1.378 local terms energy: -58.971516 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -12.097 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -127.969602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.969602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.712457 (E_RNA) where: Base-Base interactions energy: -89.979 where: short stacking energy: -29.774 Base-Backbone interact. energy: -0.129 local terms energy: -44.897687 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -5.832 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -120.219788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.219788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.543861 (E_RNA) where: Base-Base interactions energy: -74.193 where: short stacking energy: -30.825 Base-Backbone interact. energy: -0.074 local terms energy: -51.276893 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -0.777 Dist. restrs. and SS energy: 5.324 (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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -206.778745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.778745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.414989 (E_RNA) where: Base-Base interactions energy: -134.311 where: short stacking energy: -54.642 Base-Backbone interact. energy: -0.469 local terms energy: -72.635548 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -12.332 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -200.544069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.544069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.670435 (E_RNA) where: Base-Base interactions energy: -134.742 where: short stacking energy: -44.248 Base-Backbone interact. energy: -0.251 local terms energy: -68.677226 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -10.780 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -214.617919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.617919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.989724 (E_RNA) where: Base-Base interactions energy: -142.867 where: short stacking energy: -51.140 Base-Backbone interact. energy: -0.500 local terms energy: -71.622220 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -210.270697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.270697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.366588 (E_RNA) where: Base-Base interactions energy: -135.280 where: short stacking energy: -49.564 Base-Backbone interact. energy: -0.210 local terms energy: -74.876568 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -11.468 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -187.310655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.310655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.374361 (E_RNA) where: Base-Base interactions energy: -118.318 where: short stacking energy: -43.674 Base-Backbone interact. energy: -0.777 local terms energy: -68.279726 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -168.216602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.216602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.412544 (E_RNA) where: Base-Base interactions energy: -123.984 where: short stacking energy: -46.509 Base-Backbone interact. energy: -0.090 local terms energy: -50.337977 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 6.196 (S_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: -137.471255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.471255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.803087 (E_RNA) where: Base-Base interactions energy: -90.385 where: short stacking energy: -36.007 Base-Backbone interact. energy: 0.279 local terms energy: -54.697280 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -122.957374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.957374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.740870 (E_RNA) where: Base-Base interactions energy: -75.010 where: short stacking energy: -28.966 Base-Backbone interact. energy: -0.111 local terms energy: -54.620048 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -8.892 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -224.426609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.426609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.691370 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -56.349 Base-Backbone interact. energy: -0.405 local terms energy: -78.576531 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -203.084572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.084572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.274608 (E_RNA) where: Base-Base interactions energy: -132.555 where: short stacking energy: -56.884 Base-Backbone interact. energy: 0.634 local terms energy: -73.353482 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -16.894 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -210.668127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.668127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.694270 (E_RNA) where: Base-Base interactions energy: -139.883 where: short stacking energy: -56.145 Base-Backbone interact. energy: -0.326 local terms energy: -72.976883 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -200.145773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.145773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.494357 (E_RNA) where: Base-Base interactions energy: -130.991 where: short stacking energy: -46.539 Base-Backbone interact. energy: -0.405 local terms energy: -69.098317 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -187.031721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.031721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.282481 (E_RNA) where: Base-Base interactions energy: -128.458 where: short stacking energy: -50.575 Base-Backbone interact. energy: 0.967 local terms energy: -64.059522 where: bonds (distance) C4'-P energy: -6.207 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -198.757321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.757321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.436695 (E_RNA) where: Base-Base interactions energy: -134.639 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.548 local terms energy: -64.583787 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -130.931098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.931098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.239234 (E_RNA) where: Base-Base interactions energy: -86.584 where: short stacking energy: -29.680 Base-Backbone interact. energy: -0.343 local terms energy: -51.336517 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -121.346822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.346822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.627818 (E_RNA) where: Base-Base interactions energy: -80.508 where: short stacking energy: -22.157 Base-Backbone interact. energy: 2.784 local terms energy: -51.903100 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -1.885 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -214.624707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.624707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.004002 (E_RNA) where: Base-Base interactions energy: -149.115 where: short stacking energy: -65.984 Base-Backbone interact. energy: 0.154 local terms energy: -66.042896 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -9.651 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -12.700 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -218.126635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.126635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.608391 (E_RNA) where: Base-Base interactions energy: -145.195 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.427 local terms energy: -73.040140 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -18.533 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -199.493091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.493091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.535983 (E_RNA) where: Base-Base interactions energy: -124.327 where: short stacking energy: -50.988 Base-Backbone interact. energy: -0.120 local terms energy: -78.089448 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -211.573725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.573725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.613272 (E_RNA) where: Base-Base interactions energy: -143.971 where: short stacking energy: -58.843 Base-Backbone interact. energy: -0.547 local terms energy: -67.094883 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -12.611 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: 3 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -177.771791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.771791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.459234 (E_RNA) where: Base-Base interactions energy: -109.021 where: short stacking energy: -41.426 Base-Backbone interact. energy: -0.625 local terms energy: -68.812793 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -191.257166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.257166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.963590 (E_RNA) where: Base-Base interactions energy: -120.183 where: short stacking energy: -40.119 Base-Backbone interact. energy: -0.646 local terms energy: -71.860639 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -10.107 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -138.150949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.150949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.527507 (E_RNA) where: Base-Base interactions energy: -95.798 where: short stacking energy: -38.328 Base-Backbone interact. energy: -0.200 local terms energy: -56.258640 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -113.401538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.401538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.608044 (E_RNA) where: Base-Base interactions energy: -69.500 where: short stacking energy: -27.147 Base-Backbone interact. energy: -0.239 local terms energy: -51.869427 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -1.598 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -223.116816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.116816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.405306 (E_RNA) where: Base-Base interactions energy: -137.291 where: short stacking energy: -63.262 Base-Backbone interact. energy: -0.396 local terms energy: -85.718052 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -17.809 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: 5 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -206.293707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.293707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.931416 (E_RNA) where: Base-Base interactions energy: -133.688 where: short stacking energy: -52.293 Base-Backbone interact. energy: -0.401 local terms energy: -72.842186 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -10.527 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -193.556797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.556797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.889342 (E_RNA) where: Base-Base interactions energy: -130.712 where: short stacking energy: -51.803 Base-Backbone interact. energy: -0.135 local terms energy: -65.042212 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -13.976 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -13.148 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -205.261654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.261654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.650662 (E_RNA) where: Base-Base interactions energy: -134.590 where: short stacking energy: -51.137 Base-Backbone interact. energy: -0.494 local terms energy: -70.566242 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -11.194 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -180.068041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.068041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.383810 (E_RNA) where: Base-Base interactions energy: -123.075 where: short stacking energy: -39.965 Base-Backbone interact. energy: -0.352 local terms energy: -58.285750 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -8.585 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -175.414983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.414983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.426269 (E_RNA) where: Base-Base interactions energy: -122.125 where: short stacking energy: -42.511 Base-Backbone interact. energy: -0.620 local terms energy: -53.681546 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 1.011 (S_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: 204 Temperature: 1.285714 Total energy: -120.724244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.724244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.050449 (E_RNA) where: Base-Base interactions energy: -74.655 where: short stacking energy: -35.388 Base-Backbone interact. energy: 0.801 local terms energy: -57.196782 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 10.326 (S_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: 204 Temperature: 1.350000 Total energy: -122.264499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.264499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.759691 (E_RNA) where: Base-Base interactions energy: -75.240 where: short stacking energy: -26.601 Base-Backbone interact. energy: -0.408 local terms energy: -54.847794 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -226.145145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.145145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.145145 (E_RNA) where: Base-Base interactions energy: -148.440 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.699 local terms energy: -77.006285 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -202.305930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.305930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.545889 (E_RNA) where: Base-Base interactions energy: -138.307 where: short stacking energy: -52.789 Base-Backbone interact. energy: -1.056 local terms energy: -63.181966 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -10.849 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -8.889 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: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -187.722176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.722176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.044979 (E_RNA) where: Base-Base interactions energy: -133.775 where: short stacking energy: -53.405 Base-Backbone interact. energy: -0.216 local terms energy: -56.053421 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -187.703737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.703737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.539316 (E_RNA) where: Base-Base interactions energy: -124.456 where: short stacking energy: -45.459 Base-Backbone interact. energy: 1.111 local terms energy: -65.194968 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -185.619463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.619463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.008097 (E_RNA) where: Base-Base interactions energy: -121.433 where: short stacking energy: -46.768 Base-Backbone interact. energy: -0.765 local terms energy: -63.810108 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -192.818746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.818746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.960331 (E_RNA) where: Base-Base interactions energy: -130.630 where: short stacking energy: -46.925 Base-Backbone interact. energy: -0.814 local terms energy: -61.879112 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.142 (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: 2 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -129.587851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.587851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.439284 (E_RNA) where: Base-Base interactions energy: -82.299 where: short stacking energy: -20.832 Base-Backbone interact. energy: -0.303 local terms energy: -51.837672 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -2.201 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -119.803236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.803236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.277581 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -24.954 Base-Backbone interact. energy: -0.262 local terms energy: -57.923777 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -13.352 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -233.429376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.429376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.228488 (E_RNA) where: Base-Base interactions energy: -150.456 where: short stacking energy: -70.203 Base-Backbone interact. energy: 0.369 local terms energy: -84.141773 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 0.799 (S_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: 206 Temperature: 0.964286 Total energy: -201.125241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.125241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.225542 (E_RNA) where: Base-Base interactions energy: -131.539 where: short stacking energy: -48.162 Base-Backbone interact. energy: -0.674 local terms energy: -69.012515 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -199.049225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.049225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.605572 (E_RNA) where: Base-Base interactions energy: -128.131 where: short stacking energy: -45.635 Base-Backbone interact. energy: -0.076 local terms energy: -73.790170 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -183.630120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.630120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.056664 (E_RNA) where: Base-Base interactions energy: -126.473 where: short stacking energy: -46.084 Base-Backbone interact. energy: 1.644 local terms energy: -60.227717 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -8.917 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 1.427 (S_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: 206 Temperature: 1.157143 Total energy: -184.799642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.799642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.538336 (E_RNA) where: Base-Base interactions energy: -128.964 where: short stacking energy: -50.179 Base-Backbone interact. energy: -0.611 local terms energy: -56.595487 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -7.290 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -190.923718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.923718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.012066 (E_RNA) where: Base-Base interactions energy: -129.048 where: short stacking energy: -51.212 Base-Backbone interact. energy: -0.855 local terms energy: -65.227972 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -151.846126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.846126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.065289 (E_RNA) where: Base-Base interactions energy: -96.490 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.234 local terms energy: -63.844284 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -123.161674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.161674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.201590 (E_RNA) where: Base-Base interactions energy: -75.584 where: short stacking energy: -27.369 Base-Backbone interact. energy: -0.622 local terms energy: -49.995246 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 3.040 (S_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: 207 Temperature: 0.900000 Total energy: -242.157186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.157186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.448452 (E_RNA) where: Base-Base interactions energy: -157.918 where: short stacking energy: -72.907 Base-Backbone interact. energy: -0.482 local terms energy: -84.048416 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -18.360 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -205.953310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.953310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.345832 (E_RNA) where: Base-Base interactions energy: -139.237 where: short stacking energy: -53.313 Base-Backbone interact. energy: 0.696 local terms energy: -67.804351 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -11.809 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -180.457976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.457976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.134477 (E_RNA) where: Base-Base interactions energy: -112.493 where: short stacking energy: -34.987 Base-Backbone interact. energy: -0.191 local terms energy: -69.450852 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -11.140 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -194.671858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.671858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.510393 (E_RNA) where: Base-Base interactions energy: -133.080 where: short stacking energy: -49.627 Base-Backbone interact. energy: -0.104 local terms energy: -62.326581 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -184.233872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.233872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.623870 (E_RNA) where: Base-Base interactions energy: -122.074 where: short stacking energy: -42.882 Base-Backbone interact. energy: -0.303 local terms energy: -62.452640 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.390 (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: 1 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -190.430123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.430123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.814378 (E_RNA) where: Base-Base interactions energy: -122.145 where: short stacking energy: -46.157 Base-Backbone interact. energy: 0.735 local terms energy: -73.909584 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -170.901582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.901582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.638243 (E_RNA) where: Base-Base interactions energy: -108.825 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.348 local terms energy: -67.386765 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -111.755082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.755082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.082332 (E_RNA) where: Base-Base interactions energy: -77.571 where: short stacking energy: -28.103 Base-Backbone interact. energy: 1.002 local terms energy: -44.513386 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -4.302 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 9.327 (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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -230.629778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.629778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.869356 (E_RNA) where: Base-Base interactions energy: -148.046 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.519 local terms energy: -82.759305 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -208.574811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.574811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.209246 (E_RNA) where: Base-Base interactions energy: -136.448 where: short stacking energy: -54.841 Base-Backbone interact. energy: -0.187 local terms energy: -72.574645 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -11.214 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -212.831708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.831708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.227161 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -57.759 Base-Backbone interact. energy: -0.090 local terms energy: -73.847640 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -11.977 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -185.221305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.221305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.594175 (E_RNA) where: Base-Base interactions energy: -117.454 where: short stacking energy: -41.590 Base-Backbone interact. energy: -0.128 local terms energy: -68.012411 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -182.343362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.343362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.884429 (E_RNA) where: Base-Base interactions energy: -116.669 where: short stacking energy: -36.835 Base-Backbone interact. energy: -0.683 local terms energy: -66.532717 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -184.303744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.303744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.532277 (E_RNA) where: Base-Base interactions energy: -126.517 where: short stacking energy: -46.632 Base-Backbone interact. energy: -0.307 local terms energy: -59.441841 where: bonds (distance) C4'-P energy: -7.557 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -10.512 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -124.948064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.948064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.145137 (E_RNA) where: Base-Base interactions energy: -77.920 where: short stacking energy: -26.924 Base-Backbone interact. energy: -0.440 local terms energy: -53.784256 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -1.522 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -173.061077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.061077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.076965 (E_RNA) where: Base-Base interactions energy: -108.571 where: short stacking energy: -35.340 Base-Backbone interact. energy: -0.310 local terms energy: -69.363004 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -10.347 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -234.099131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.099131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.351449 (E_RNA) where: Base-Base interactions energy: -157.234 where: short stacking energy: -67.069 Base-Backbone interact. energy: -0.439 local terms energy: -77.538989 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -203.355650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.355650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.855102 (E_RNA) where: Base-Base interactions energy: -132.310 where: short stacking energy: -49.892 Base-Backbone interact. energy: -0.750 local terms energy: -70.830069 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -13.099 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -195.882140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.882140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.540536 (E_RNA) where: Base-Base interactions energy: -130.836 where: short stacking energy: -53.003 Base-Backbone interact. energy: -0.578 local terms energy: -65.127046 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -188.260133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.260133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.173417 (E_RNA) where: Base-Base interactions energy: -127.006 where: short stacking energy: -50.748 Base-Backbone interact. energy: -0.073 local terms energy: -63.093931 where: bonds (distance) C4'-P energy: -9.844 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -14.740 Dist. restrs. and SS energy: 1.913 (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: 1 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -182.345981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.345981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.838896 (E_RNA) where: Base-Base interactions energy: -119.348 where: short stacking energy: -44.897 Base-Backbone interact. energy: -0.682 local terms energy: -65.808607 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -198.587410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.587410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.282327 (E_RNA) where: Base-Base interactions energy: -135.831 where: short stacking energy: -55.858 Base-Backbone interact. energy: -0.444 local terms energy: -63.114149 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -113.319589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.319589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.456378 (E_RNA) where: Base-Base interactions energy: -60.836 where: short stacking energy: -28.360 Base-Backbone interact. energy: -0.242 local terms energy: -63.377868 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -157.087120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.087120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.490453 (E_RNA) where: Base-Base interactions energy: -99.215 where: short stacking energy: -32.290 Base-Backbone interact. energy: 1.119 local terms energy: -63.793466 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -223.712845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.712845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.408176 (E_RNA) where: Base-Base interactions energy: -147.325 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.493 local terms energy: -79.061329 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -213.520576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.520576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.922897 (E_RNA) where: Base-Base interactions energy: -139.107 where: short stacking energy: -59.181 Base-Backbone interact. energy: -0.999 local terms energy: -73.816940 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -13.557 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: 7 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -191.939823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.939823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.563332 (E_RNA) where: Base-Base interactions energy: -126.712 where: short stacking energy: -52.833 Base-Backbone interact. energy: -0.199 local terms energy: -67.652488 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 2.624 (S_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: 210 Temperature: 1.092857 Total energy: -214.326039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.523004 (E_RNA) where: Base-Base interactions energy: -145.560 where: short stacking energy: -61.001 Base-Backbone interact. energy: -0.741 local terms energy: -70.221200 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -211.769707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.769707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.176824 (E_RNA) where: Base-Base interactions energy: -144.069 where: short stacking energy: -63.697 Base-Backbone interact. energy: -0.369 local terms energy: -68.442941 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -10.611 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -198.550133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.550133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.247990 (E_RNA) where: Base-Base interactions energy: -135.528 where: short stacking energy: -52.651 Base-Backbone interact. energy: 0.713 local terms energy: -65.603767 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 1.698 (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: 8 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -143.874206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.874206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.402679 (E_RNA) where: Base-Base interactions energy: -86.127 where: short stacking energy: -35.299 Base-Backbone interact. energy: 1.870 local terms energy: -65.705738 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -108.928681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.928681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.780133 (E_RNA) where: Base-Base interactions energy: -69.106 where: short stacking energy: -21.648 Base-Backbone interact. energy: -0.345 local terms energy: -45.328956 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -10.405 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -227.998389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.998389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.424710 (E_RNA) where: Base-Base interactions energy: -147.817 where: short stacking energy: -62.814 Base-Backbone interact. energy: -0.691 local terms energy: -81.047726 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -196.056634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.056634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.645867 (E_RNA) where: Base-Base interactions energy: -130.285 where: short stacking energy: -50.483 Base-Backbone interact. energy: -0.222 local terms energy: -66.138243 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -11.446 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: 5 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -210.201187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.201187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.269865 (E_RNA) where: Base-Base interactions energy: -138.661 where: short stacking energy: -55.245 Base-Backbone interact. energy: -0.763 local terms energy: -70.846077 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -12.679 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: 211 Temperature: 1.092857 Total energy: -209.917533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.917533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.403294 (E_RNA) where: Base-Base interactions energy: -146.785 where: short stacking energy: -61.443 Base-Backbone interact. energy: -0.654 local terms energy: -66.168612 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -8.706 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -212.101044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.101044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.305129 (E_RNA) where: Base-Base interactions energy: -140.439 where: short stacking energy: -56.604 Base-Backbone interact. energy: -0.693 local terms energy: -71.172603 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -15.660 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: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -182.022957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.022957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.136362 (E_RNA) where: Base-Base interactions energy: -127.240 where: short stacking energy: -52.926 Base-Backbone interact. energy: -0.380 local terms energy: -56.120017 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -8.871 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -149.086903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.086903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.302944 (E_RNA) where: Base-Base interactions energy: -99.450 where: short stacking energy: -37.325 Base-Backbone interact. energy: -0.189 local terms energy: -54.663869 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 5.216 (S_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: 211 Temperature: 1.350000 Total energy: -120.739690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.739690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.465028 (E_RNA) where: Base-Base interactions energy: -77.080 where: short stacking energy: -28.150 Base-Backbone interact. energy: -0.770 local terms energy: -51.614474 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -235.688237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.688237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.943525 (E_RNA) where: Base-Base interactions energy: -162.542 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.206 local terms energy: -73.447548 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.255 (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: 7 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -184.956482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.956482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.047854 (E_RNA) where: Base-Base interactions energy: -121.996 where: short stacking energy: -50.663 Base-Backbone interact. energy: -0.139 local terms energy: -64.912976 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -210.903465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.903465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.292539 (E_RNA) where: Base-Base interactions energy: -143.389 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.197 local terms energy: -69.877374 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -202.757953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.757953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.824741 (E_RNA) where: Base-Base interactions energy: -132.957 where: short stacking energy: -54.488 Base-Backbone interact. energy: -1.223 local terms energy: -68.644318 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -13.037 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -203.321337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.321337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.760961 (E_RNA) where: Base-Base interactions energy: -135.591 where: short stacking energy: -53.465 Base-Backbone interact. energy: -0.337 local terms energy: -67.832815 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -14.004 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -180.650157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.650157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.914689 (E_RNA) where: Base-Base interactions energy: -128.855 where: short stacking energy: -51.497 Base-Backbone interact. energy: -0.496 local terms energy: -54.281603 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -4.902 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -134.892431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.892431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.292229 (E_RNA) where: Base-Base interactions energy: -96.745 where: short stacking energy: -28.580 Base-Backbone interact. energy: -0.313 local terms energy: -40.234421 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -10.195 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: 1.070 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: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -106.603242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.603242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033954 (E_RNA) where: Base-Base interactions energy: -76.148 where: short stacking energy: -27.893 Base-Backbone interact. energy: -0.811 local terms energy: -38.074203 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -222.961917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.961917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.226845 (E_RNA) where: Base-Base interactions energy: -147.678 where: short stacking energy: -69.117 Base-Backbone interact. energy: -0.162 local terms energy: -77.097104 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -199.357561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.357561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.920188 (E_RNA) where: Base-Base interactions energy: -127.613 where: short stacking energy: -45.275 Base-Backbone interact. energy: -0.196 local terms energy: -73.690036 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -183.469869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.469869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.776844 (E_RNA) where: Base-Base interactions energy: -116.161 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.140 local terms energy: -69.476047 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -198.011411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.011411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.445648 (E_RNA) where: Base-Base interactions energy: -130.408 where: short stacking energy: -49.911 Base-Backbone interact. energy: -0.188 local terms energy: -67.849692 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -9.882 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: 4 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -196.374616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.374616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.555615 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -49.936 Base-Backbone interact. energy: -0.442 local terms energy: -75.122771 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 1.181 (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: 1 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -161.672333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.672333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.991767 (E_RNA) where: Base-Base interactions energy: -110.595 where: short stacking energy: -38.793 Base-Backbone interact. energy: -0.310 local terms energy: -53.330758 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -122.470801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.470801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.910284 (E_RNA) where: Base-Base interactions energy: -74.954 where: short stacking energy: -17.586 Base-Backbone interact. energy: -0.216 local terms energy: -52.740384 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -1.856 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -107.855143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.855143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.194688 (E_RNA) where: Base-Base interactions energy: -67.285 where: short stacking energy: -31.678 Base-Backbone interact. energy: -0.211 local terms energy: -55.795305 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 14.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -221.783065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.783065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.903629 (E_RNA) where: Base-Base interactions energy: -142.263 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.179 local terms energy: -80.542145 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -15.120 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -219.954109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.954109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.273266 (E_RNA) where: Base-Base interactions energy: -144.158 where: short stacking energy: -65.829 Base-Backbone interact. energy: -0.037 local terms energy: -77.240990 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -198.528238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.528238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.749278 (E_RNA) where: Base-Base interactions energy: -131.262 where: short stacking energy: -50.048 Base-Backbone interact. energy: -0.716 local terms energy: -68.313481 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -185.655938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.655938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.001590 (E_RNA) where: Base-Base interactions energy: -124.825 where: short stacking energy: -44.603 Base-Backbone interact. energy: -0.037 local terms energy: -62.808107 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -11.939 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -194.940996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.940996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.252208 (E_RNA) where: Base-Base interactions energy: -130.219 where: short stacking energy: -47.135 Base-Backbone interact. energy: -0.403 local terms energy: -64.697955 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -198.727071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.727071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.082257 (E_RNA) where: Base-Base interactions energy: -142.131 where: short stacking energy: -58.663 Base-Backbone interact. energy: -0.564 local terms energy: -56.387081 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -9.212 flat angles C4'-P-C4' energy: -8.460 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -13.573 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: 2 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -127.432501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.432501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.011297 (E_RNA) where: Base-Base interactions energy: -74.346 where: short stacking energy: -23.950 Base-Backbone interact. energy: -0.149 local terms energy: -62.516256 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 9.579 (S_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: -134.320712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.320712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.141120 (E_RNA) where: Base-Base interactions energy: -85.761 where: short stacking energy: -32.577 Base-Backbone interact. energy: -0.378 local terms energy: -54.001524 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -214.798661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.798661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.062521 (E_RNA) where: Base-Base interactions energy: -146.569 where: short stacking energy: -60.691 Base-Backbone interact. energy: 3.337 local terms energy: -76.519872 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -14.577 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -214.492368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.492368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.737620 (E_RNA) where: Base-Base interactions energy: -141.965 where: short stacking energy: -57.011 Base-Backbone interact. energy: -0.375 local terms energy: -73.328064 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -11.755 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -211.796119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.796119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.287159 (E_RNA) where: Base-Base interactions energy: -143.440 where: short stacking energy: -62.343 Base-Backbone interact. energy: -0.458 local terms energy: -68.620634 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -9.130 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -183.597634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.597634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.191727 (E_RNA) where: Base-Base interactions energy: -118.045 where: short stacking energy: -37.185 Base-Backbone interact. energy: -0.077 local terms energy: -67.069623 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -9.849 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: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -196.747906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.747906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.091596 (E_RNA) where: Base-Base interactions energy: -122.716 where: short stacking energy: -47.640 Base-Backbone interact. energy: -0.539 local terms energy: -75.825047 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -182.098691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.098691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.265839 (E_RNA) where: Base-Base interactions energy: -124.879 where: short stacking energy: -46.888 Base-Backbone interact. energy: -0.271 local terms energy: -57.977558 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -6.779 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -128.563808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.563808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.723050 (E_RNA) where: Base-Base interactions energy: -73.112 where: short stacking energy: -28.231 Base-Backbone interact. energy: -1.113 local terms energy: -62.497883 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 8.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -138.519226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.519226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.502470 (E_RNA) where: Base-Base interactions energy: -94.886 where: short stacking energy: -28.336 Base-Backbone interact. energy: -0.254 local terms energy: -53.111691 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: 8.983 (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: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -221.865219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.865219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.099340 (E_RNA) where: Base-Base interactions energy: -144.274 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.375 local terms energy: -77.903363 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -214.837453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.837453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.929456 (E_RNA) where: Base-Base interactions energy: -148.191 where: short stacking energy: -63.642 Base-Backbone interact. energy: 0.656 local terms energy: -67.535410 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -16.344 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -219.186454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.186454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.645412 (E_RNA) where: Base-Base interactions energy: -142.197 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.274 local terms energy: -77.174554 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -174.832201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.832201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.873396 (E_RNA) where: Base-Base interactions energy: -119.497 where: short stacking energy: -34.878 Base-Backbone interact. energy: -0.331 local terms energy: -58.045547 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -205.891688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.891688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.814369 (E_RNA) where: Base-Base interactions energy: -131.901 where: short stacking energy: -54.938 Base-Backbone interact. energy: -0.753 local terms energy: -75.161036 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -12.907 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -177.382522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.382522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.272973 (E_RNA) where: Base-Base interactions energy: -123.678 where: short stacking energy: -41.817 Base-Backbone interact. energy: -0.489 local terms energy: -54.771281 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -140.060881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.060881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.637483 (E_RNA) where: Base-Base interactions energy: -92.445 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.080 local terms energy: -55.322862 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -0.268 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -127.010539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.010539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.790116 (E_RNA) where: Base-Base interactions energy: -79.905 where: short stacking energy: -30.744 Base-Backbone interact. energy: -0.902 local terms energy: -51.983034 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -0.915 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -215.177492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.177492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.531810 (E_RNA) where: Base-Base interactions energy: -148.893 where: short stacking energy: -61.462 Base-Backbone interact. energy: 1.143 local terms energy: -67.783963 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -219.066934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.066934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.235961 (E_RNA) where: Base-Base interactions energy: -137.628 where: short stacking energy: -53.451 Base-Backbone interact. energy: 0.664 local terms energy: -82.546603 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -186.937688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.937688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.567910 (E_RNA) where: Base-Base interactions energy: -115.431 where: short stacking energy: -43.648 Base-Backbone interact. energy: -1.092 local terms energy: -71.969604 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -216.985442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.985442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.030425 (E_RNA) where: Base-Base interactions energy: -144.016 where: short stacking energy: -58.148 Base-Backbone interact. energy: -0.374 local terms energy: -73.029848 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -180.880405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.880405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.317829 (E_RNA) where: Base-Base interactions energy: -117.350 where: short stacking energy: -52.567 Base-Backbone interact. energy: 1.576 local terms energy: -67.543911 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -194.712122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.712122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.797028 (E_RNA) where: Base-Base interactions energy: -137.676 where: short stacking energy: -54.136 Base-Backbone interact. energy: 0.296 local terms energy: -57.695452 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: -6.686 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -151.483359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.483359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.297426 (E_RNA) where: Base-Base interactions energy: -103.203 where: short stacking energy: -42.292 Base-Backbone interact. energy: -0.119 local terms energy: -52.975200 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 4.814 (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: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -96.959452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.959452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.490148 (E_RNA) where: Base-Base interactions energy: -55.472 where: short stacking energy: -14.236 Base-Backbone interact. energy: 0.186 local terms energy: -50.203661 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -8.200 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -220.873568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.873568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.924786 (E_RNA) where: Base-Base interactions energy: -144.767 where: short stacking energy: -54.730 Base-Backbone interact. energy: -0.241 local terms energy: -76.546258 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -207.593697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.593697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.649978 (E_RNA) where: Base-Base interactions energy: -143.019 where: short stacking energy: -50.648 Base-Backbone interact. energy: -0.614 local terms energy: -66.174599 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -217.690665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.690665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.637087 (E_RNA) where: Base-Base interactions energy: -148.774 where: short stacking energy: -65.087 Base-Backbone interact. energy: -0.389 local terms energy: -70.038625 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -199.319746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.319746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.314338 (E_RNA) where: Base-Base interactions energy: -128.389 where: short stacking energy: -57.172 Base-Backbone interact. energy: -1.116 local terms energy: -71.864076 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -3.490 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -204.937229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.937229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.561094 (E_RNA) where: Base-Base interactions energy: -135.397 where: short stacking energy: -53.950 Base-Backbone interact. energy: -0.370 local terms energy: -69.892245 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -9.488 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -12.654 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -165.994776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.994776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.996699 (E_RNA) where: Base-Base interactions energy: -118.443 where: short stacking energy: -39.230 Base-Backbone interact. energy: -0.331 local terms energy: -48.223235 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -6.095 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -146.101568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.101568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.266060 (E_RNA) where: Base-Base interactions energy: -96.566 where: short stacking energy: -35.095 Base-Backbone interact. energy: -0.375 local terms energy: -55.325647 where: bonds (distance) C4'-P energy: -10.474 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -2.866 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -84.550925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.550925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.774975 (E_RNA) where: Base-Base interactions energy: -53.407 where: short stacking energy: -17.221 Base-Backbone interact. energy: -1.615 local terms energy: -42.753247 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 13.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -213.222850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.222850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.265536 (E_RNA) where: Base-Base interactions energy: -139.668 where: short stacking energy: -59.218 Base-Backbone interact. energy: -0.183 local terms energy: -73.414660 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -217.804695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.804695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.835070 (E_RNA) where: Base-Base interactions energy: -145.302 where: short stacking energy: -62.429 Base-Backbone interact. energy: -0.371 local terms energy: -73.698808 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -195.363385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.363385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.557719 (E_RNA) where: Base-Base interactions energy: -131.814 where: short stacking energy: -41.658 Base-Backbone interact. energy: -0.513 local terms energy: -64.004767 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 0.194 (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: 3 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -204.132925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.132925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.367592 (E_RNA) where: Base-Base interactions energy: -133.578 where: short stacking energy: -58.394 Base-Backbone interact. energy: -0.402 local terms energy: -71.360738 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -199.544490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.544490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.868177 (E_RNA) where: Base-Base interactions energy: -139.552 where: short stacking energy: -52.222 Base-Backbone interact. energy: -0.058 local terms energy: -60.557637 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -166.225986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.225986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.377542 (E_RNA) where: Base-Base interactions energy: -117.775 where: short stacking energy: -38.667 Base-Backbone interact. energy: -0.076 local terms energy: -49.526585 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -5.477 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -137.290431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.290431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.731766 (E_RNA) where: Base-Base interactions energy: -93.467 where: short stacking energy: -39.836 Base-Backbone interact. energy: -0.039 local terms energy: -53.226106 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -100.178364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.178364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.948005 (E_RNA) where: Base-Base interactions energy: -56.182 where: short stacking energy: -21.942 Base-Backbone interact. energy: 0.695 local terms energy: -54.461058 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -10.330 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 9.770 (S_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: 220 Temperature: 0.900000 Total energy: -244.602868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.602868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.825799 (E_RNA) where: Base-Base interactions energy: -153.895 where: short stacking energy: -65.539 Base-Backbone interact. energy: -0.485 local terms energy: -90.445843 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -19.343 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: 220 Temperature: 0.964286 Total energy: -225.244348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.244348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.557365 (E_RNA) where: Base-Base interactions energy: -148.696 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.023 local terms energy: -76.838365 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -14.147 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -213.342117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.342117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.561008 (E_RNA) where: Base-Base interactions energy: -143.127 where: short stacking energy: -55.365 Base-Backbone interact. energy: -0.478 local terms energy: -69.955906 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -13.486 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: 6 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -203.538037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.538037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.576759 (E_RNA) where: Base-Base interactions energy: -137.097 where: short stacking energy: -49.598 Base-Backbone interact. energy: 0.029 local terms energy: -68.365072 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -209.678761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.678761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.996831 (E_RNA) where: Base-Base interactions energy: -144.828 where: short stacking energy: -57.626 Base-Backbone interact. energy: 1.363 local terms energy: -67.477949 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -165.952834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.952834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.704935 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -41.308 Base-Backbone interact. energy: -0.200 local terms energy: -58.811202 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 2.752 (S_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: 220 Temperature: 1.285714 Total energy: -152.111008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.111008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.789147 (E_RNA) where: Base-Base interactions energy: -97.809 where: short stacking energy: -27.211 Base-Backbone interact. energy: -0.465 local terms energy: -58.727595 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -149.954503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.954503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.730580 (E_RNA) where: Base-Base interactions energy: -107.722 where: short stacking energy: -39.368 Base-Backbone interact. energy: -0.550 local terms energy: -45.458601 where: bonds (distance) C4'-P energy: -8.406 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -4.797 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -235.828160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.828160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.992557 (E_RNA) where: Base-Base interactions energy: -150.190 where: short stacking energy: -67.351 Base-Backbone interact. energy: -0.410 local terms energy: -85.912092 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -210.406421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.406421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.855404 (E_RNA) where: Base-Base interactions energy: -137.764 where: short stacking energy: -53.590 Base-Backbone interact. energy: -0.316 local terms energy: -72.775770 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -200.174995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.174995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.222219 (E_RNA) where: Base-Base interactions energy: -129.606 where: short stacking energy: -44.469 Base-Backbone interact. energy: -0.147 local terms energy: -70.469045 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -208.222113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.222113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.677379 (E_RNA) where: Base-Base interactions energy: -134.775 where: short stacking energy: -49.819 Base-Backbone interact. energy: -0.969 local terms energy: -73.237521 where: bonds (distance) C4'-P energy: -11.300 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -191.245621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.245621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.236476 (E_RNA) where: Base-Base interactions energy: -117.945 where: short stacking energy: -48.590 Base-Backbone interact. energy: -0.562 local terms energy: -74.509839 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -13.516 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -151.243639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.243639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.563756 (E_RNA) where: Base-Base interactions energy: -95.572 where: short stacking energy: -34.655 Base-Backbone interact. energy: -0.176 local terms energy: -59.816043 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -155.517434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.517434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.600389 (E_RNA) where: Base-Base interactions energy: -110.657 where: short stacking energy: -32.213 Base-Backbone interact. energy: -0.436 local terms energy: -45.507444 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -4.827 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -129.817285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.817285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.063518 (E_RNA) where: Base-Base interactions energy: -83.235 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.169 local terms energy: -56.001447 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -7.197 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -233.284149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.284149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.773981 (E_RNA) where: Base-Base interactions energy: -149.467 where: short stacking energy: -65.334 Base-Backbone interact. energy: 1.150 local terms energy: -85.457454 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -16.503 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: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -210.914818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.914818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.384756 (E_RNA) where: Base-Base interactions energy: -137.432 where: short stacking energy: -55.848 Base-Backbone interact. energy: -0.680 local terms energy: -73.272238 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -210.005994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.005994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.296416 (E_RNA) where: Base-Base interactions energy: -141.108 where: short stacking energy: -61.279 Base-Backbone interact. energy: -0.478 local terms energy: -68.711066 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -13.136 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: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -197.828129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.828129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.503353 (E_RNA) where: Base-Base interactions energy: -133.121 where: short stacking energy: -49.018 Base-Backbone interact. energy: -0.149 local terms energy: -65.233698 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -14.720 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: 6 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -188.672196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.672196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.947754 (E_RNA) where: Base-Base interactions energy: -130.447 where: short stacking energy: -60.037 Base-Backbone interact. energy: -0.538 local terms energy: -59.962249 where: bonds (distance) C4'-P energy: -5.341 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -170.178228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.178228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.941101 (E_RNA) where: Base-Base interactions energy: -109.596 where: short stacking energy: -38.389 Base-Backbone interact. energy: -0.094 local terms energy: -63.251613 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 2.763 (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: 7 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -149.133401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.133401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.286724 (E_RNA) where: Base-Base interactions energy: -111.014 where: short stacking energy: -42.867 Base-Backbone interact. energy: 0.276 local terms energy: -41.549349 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -3.487 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -125.085214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.085214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.177209 (E_RNA) where: Base-Base interactions energy: -79.171 where: short stacking energy: -29.579 Base-Backbone interact. energy: -0.596 local terms energy: -52.864907 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -0.181 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -230.922436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.922436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.057981 (E_RNA) where: Base-Base interactions energy: -152.828 where: short stacking energy: -68.053 Base-Backbone interact. energy: -0.440 local terms energy: -78.436765 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -18.527 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -204.992950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.992950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.596792 (E_RNA) where: Base-Base interactions energy: -139.251 where: short stacking energy: -53.526 Base-Backbone interact. energy: -0.477 local terms energy: -66.020571 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -213.168158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.168158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.185940 (E_RNA) where: Base-Base interactions energy: -139.911 where: short stacking energy: -54.172 Base-Backbone interact. energy: 0.196 local terms energy: -74.430559 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -213.944711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.944711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.619473 (E_RNA) where: Base-Base interactions energy: -141.544 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.456 local terms energy: -73.618976 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -184.225218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.225218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.005461 (E_RNA) where: Base-Base interactions energy: -122.184 where: short stacking energy: -43.678 Base-Backbone interact. energy: -0.261 local terms energy: -62.983289 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -146.842565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.842565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.821261 (E_RNA) where: Base-Base interactions energy: -97.864 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.291 local terms energy: -54.666137 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -147.797877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.797877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.472554 (E_RNA) where: Base-Base interactions energy: -101.831 where: short stacking energy: -43.850 Base-Backbone interact. energy: -0.815 local terms energy: -49.826258 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -10.299 flat angles P-C4'-P energy: -0.848 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -134.741192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.741192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.209816 (E_RNA) where: Base-Base interactions energy: -80.739 where: short stacking energy: -37.187 Base-Backbone interact. energy: -0.107 local terms energy: -62.363550 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -226.977847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.977847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.467156 (E_RNA) where: Base-Base interactions energy: -152.877 where: short stacking energy: -57.707 Base-Backbone interact. energy: -0.452 local terms energy: -75.284236 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -218.073509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.073509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.657317 (E_RNA) where: Base-Base interactions energy: -143.872 where: short stacking energy: -66.913 Base-Backbone interact. energy: -0.283 local terms energy: -74.502677 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -14.359 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: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -212.934373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.934373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.458546 (E_RNA) where: Base-Base interactions energy: -138.727 where: short stacking energy: -56.432 Base-Backbone interact. energy: -0.872 local terms energy: -74.859606 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -205.279164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.279164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.608649 (E_RNA) where: Base-Base interactions energy: -130.859 where: short stacking energy: -52.256 Base-Backbone interact. energy: -0.676 local terms energy: -74.514047 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -196.554883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.554883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.680312 (E_RNA) where: Base-Base interactions energy: -126.920 where: short stacking energy: -48.562 Base-Backbone interact. energy: -0.390 local terms energy: -69.797597 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -8.882 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -147.937241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.937241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.778068 (E_RNA) where: Base-Base interactions energy: -105.866 where: short stacking energy: -43.152 Base-Backbone interact. energy: 0.428 local terms energy: -49.340176 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -133.963082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.963082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.786677 (E_RNA) where: Base-Base interactions energy: -87.520 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.119 local terms energy: -57.036118 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: -8.740 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -140.079080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.079080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.318422 (E_RNA) where: Base-Base interactions energy: -89.174 where: short stacking energy: -31.733 Base-Backbone interact. energy: 0.586 local terms energy: -56.730093 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -6.225 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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -230.583120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.583120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.729131 (E_RNA) where: Base-Base interactions energy: -152.353 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.358 local terms energy: -78.852417 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -207.743671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.743671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.796846 (E_RNA) where: Base-Base interactions energy: -140.624 where: short stacking energy: -55.829 Base-Backbone interact. energy: -0.522 local terms energy: -66.650371 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -11.772 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -213.817380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.817380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.917294 (E_RNA) where: Base-Base interactions energy: -140.738 where: short stacking energy: -53.788 Base-Backbone interact. energy: -0.402 local terms energy: -73.777676 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -209.363384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.363384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.485997 (E_RNA) where: Base-Base interactions energy: -138.139 where: short stacking energy: -58.506 Base-Backbone interact. energy: -0.704 local terms energy: -71.201507 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -200.731553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.731553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.199188 (E_RNA) where: Base-Base interactions energy: -131.509 where: short stacking energy: -55.270 Base-Backbone interact. energy: -0.181 local terms energy: -71.431552 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 1.468 (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: 8 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -141.650224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.650224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.729369 (E_RNA) where: Base-Base interactions energy: -94.137 where: short stacking energy: -47.177 Base-Backbone interact. energy: -0.429 local terms energy: -59.163413 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -12.994 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -9.100 Dist. restrs. and SS energy: 12.079 (S_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: 225 Temperature: 1.285714 Total energy: -146.665119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.665119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.148857 (E_RNA) where: Base-Base interactions energy: -96.412 where: short stacking energy: -26.805 Base-Backbone interact. energy: -0.348 local terms energy: -54.388406 where: bonds (distance) C4'-P energy: -9.393 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -2.786 Dist. restrs. and SS energy: 4.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -129.029659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.029659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.050427 (E_RNA) where: Base-Base interactions energy: -87.385 where: short stacking energy: -34.948 Base-Backbone interact. energy: -0.152 local terms energy: -48.513060 where: bonds (distance) C4'-P energy: -7.366 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -229.969014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.969014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.979576 (E_RNA) where: Base-Base interactions energy: -145.862 where: short stacking energy: -61.888 Base-Backbone interact. energy: -0.577 local terms energy: -83.540667 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -17.947 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: 226 Temperature: 0.964286 Total energy: -215.642049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.642049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.832184 (E_RNA) where: Base-Base interactions energy: -144.765 where: short stacking energy: -58.405 Base-Backbone interact. energy: -0.301 local terms energy: -70.765903 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -10.400 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -207.380560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.380560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.058751 (E_RNA) where: Base-Base interactions energy: -134.279 where: short stacking energy: -57.224 Base-Backbone interact. energy: 1.173 local terms energy: -77.952700 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -14.214 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -203.710916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.710916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.980865 (E_RNA) where: Base-Base interactions energy: -136.689 where: short stacking energy: -56.787 Base-Backbone interact. energy: -0.392 local terms energy: -67.044950 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -187.509614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.509614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.699533 (E_RNA) where: Base-Base interactions energy: -132.305 where: short stacking energy: -48.865 Base-Backbone interact. energy: -0.455 local terms energy: -56.343743 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -9.049 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -149.016663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.016663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.584378 (E_RNA) where: Base-Base interactions energy: -103.466 where: short stacking energy: -40.904 Base-Backbone interact. energy: -0.180 local terms energy: -49.722424 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -11.525 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -123.680667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.680667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.821342 (E_RNA) where: Base-Base interactions energy: -84.402 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.740 local terms energy: -45.679445 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 7.141 (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: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -126.687954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.687954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.160380 (E_RNA) where: Base-Base interactions energy: -76.828 where: short stacking energy: -20.740 Base-Backbone interact. energy: 0.872 local terms energy: -55.334885 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -1.866 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -222.258755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.258755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.411660 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -57.456 Base-Backbone interact. energy: -0.454 local terms energy: -80.504625 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -217.092427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.092427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.769016 (E_RNA) where: Base-Base interactions energy: -138.052 where: short stacking energy: -56.718 Base-Backbone interact. energy: -0.387 local terms energy: -81.330195 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -13.283 Dist. restrs. and SS energy: 2.677 (S_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: 227 Temperature: 1.028571 Total energy: -214.900564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.900564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.701755 (E_RNA) where: Base-Base interactions energy: -140.963 where: short stacking energy: -55.228 Base-Backbone interact. energy: -0.388 local terms energy: -74.350356 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -13.329 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -182.632826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.632826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.151731 (E_RNA) where: Base-Base interactions energy: -121.237 where: short stacking energy: -43.637 Base-Backbone interact. energy: -0.858 local terms energy: -62.315899 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -9.439 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -10.309 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -201.023460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.023460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.540293 (E_RNA) where: Base-Base interactions energy: -131.694 where: short stacking energy: -54.887 Base-Backbone interact. energy: -1.208 local terms energy: -71.930150 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -144.567283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.567283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.058184 (E_RNA) where: Base-Base interactions energy: -108.596 where: short stacking energy: -47.943 Base-Backbone interact. energy: -0.461 local terms energy: -47.000515 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -3.575 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 11.491 (S_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: 227 Temperature: 1.285714 Total energy: -134.126828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.126828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.388947 (E_RNA) where: Base-Base interactions energy: -85.762 where: short stacking energy: -29.253 Base-Backbone interact. energy: -0.734 local terms energy: -59.892601 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -3.807 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 12.262 (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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -124.502843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.502843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.766151 (E_RNA) where: Base-Base interactions energy: -77.425 where: short stacking energy: -23.411 Base-Backbone interact. energy: -1.193 local terms energy: -52.202310 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -1.507 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -213.874295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.874295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.070665 (E_RNA) where: Base-Base interactions energy: -143.425 where: short stacking energy: -55.406 Base-Backbone interact. energy: -0.676 local terms energy: -71.969731 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -224.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.916336 (E_RNA) where: Base-Base interactions energy: -143.905 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.674 local terms energy: -80.656326 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -196.356723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.356723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.771528 (E_RNA) where: Base-Base interactions energy: -132.531 where: short stacking energy: -45.504 Base-Backbone interact. energy: 1.751 local terms energy: -67.008968 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -201.336398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.336398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.884196 (E_RNA) where: Base-Base interactions energy: -140.112 where: short stacking energy: -56.404 Base-Backbone interact. energy: -0.136 local terms energy: -61.636331 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -9.369 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -10.762 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -189.843577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.843577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.942781 (E_RNA) where: Base-Base interactions energy: -137.787 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.437 local terms energy: -52.995147 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -9.914 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -170.704614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.704614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.816384 (E_RNA) where: Base-Base interactions energy: -113.898 where: short stacking energy: -47.208 Base-Backbone interact. energy: -0.281 local terms energy: -57.637643 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -10.212 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: 7 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -140.360841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.360841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.177681 (E_RNA) where: Base-Base interactions energy: -91.544 where: short stacking energy: -26.511 Base-Backbone interact. energy: -0.420 local terms energy: -54.212967 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: 1.684 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 5.817 (S_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: 228 Temperature: 1.350000 Total energy: -140.298257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.298257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.391685 (E_RNA) where: Base-Base interactions energy: -98.621 where: short stacking energy: -30.639 Base-Backbone interact. energy: 0.254 local terms energy: -47.024557 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -5.614 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: 5.093 (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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -212.990300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.990300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.692995 (E_RNA) where: Base-Base interactions energy: -133.794 where: short stacking energy: -53.996 Base-Backbone interact. energy: -0.044 local terms energy: -81.855969 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -17.609 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -208.963503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.963503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.289400 (E_RNA) where: Base-Base interactions energy: -141.172 where: short stacking energy: -58.818 Base-Backbone interact. energy: 0.050 local terms energy: -69.108432 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.326 (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: 4 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -222.697058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.697058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.864059 (E_RNA) where: Base-Base interactions energy: -154.085 where: short stacking energy: -63.008 Base-Backbone interact. energy: -0.345 local terms energy: -68.433672 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -193.126503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.126503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.391006 (E_RNA) where: Base-Base interactions energy: -131.047 where: short stacking energy: -46.419 Base-Backbone interact. energy: 0.589 local terms energy: -63.990291 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -186.436534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.436534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.557153 (E_RNA) where: Base-Base interactions energy: -125.970 where: short stacking energy: -44.181 Base-Backbone interact. energy: -0.326 local terms energy: -60.261255 where: bonds (distance) C4'-P energy: -9.666 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -11.216 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -178.512098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.512098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.467134 (E_RNA) where: Base-Base interactions energy: -119.120 where: short stacking energy: -49.797 Base-Backbone interact. energy: -0.025 local terms energy: -61.321938 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -163.608578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.608578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.517480 (E_RNA) where: Base-Base interactions energy: -113.148 where: short stacking energy: -34.717 Base-Backbone interact. energy: -0.222 local terms energy: -56.146774 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -137.729396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.729396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.665693 (E_RNA) where: Base-Base interactions energy: -84.729 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.285 local terms energy: -56.652059 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -12.332 flat angles C4'-P-C4' energy: -11.422 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -220.472777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.472777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.469690 (E_RNA) where: Base-Base interactions energy: -138.928 where: short stacking energy: -57.818 Base-Backbone interact. energy: -0.864 local terms energy: -82.678613 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -204.929352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.929352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.815912 (E_RNA) where: Base-Base interactions energy: -135.041 where: short stacking energy: -52.483 Base-Backbone interact. energy: -0.230 local terms energy: -72.826644 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -205.212915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.212915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.086961 (E_RNA) where: Base-Base interactions energy: -136.266 where: short stacking energy: -54.313 Base-Backbone interact. energy: -0.627 local terms energy: -69.194644 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.874 (S_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: 230 Temperature: 1.092857 Total energy: -208.483334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.483334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.745401 (E_RNA) where: Base-Base interactions energy: -139.558 where: short stacking energy: -56.819 Base-Backbone interact. energy: -0.424 local terms energy: -68.763905 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -10.917 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -188.040811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.040811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.346471 (E_RNA) where: Base-Base interactions energy: -123.128 where: short stacking energy: -44.835 Base-Backbone interact. energy: -0.739 local terms energy: -64.479236 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -9.477 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: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -159.759325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.759325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.754174 (E_RNA) where: Base-Base interactions energy: -106.802 where: short stacking energy: -48.538 Base-Backbone interact. energy: -0.875 local terms energy: -56.077104 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -9.480 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -10.151 Dist. restrs. and SS energy: 3.995 (S_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: 230 Temperature: 1.285714 Total energy: -154.445131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.445131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.566560 (E_RNA) where: Base-Base interactions energy: -97.642 where: short stacking energy: -31.469 Base-Backbone interact. energy: -1.161 local terms energy: -58.764294 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -4.802 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -158.049865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.049865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.801058 (E_RNA) where: Base-Base interactions energy: -107.710 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.290 local terms energy: -54.801394 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -223.299311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.299311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.974538 (E_RNA) where: Base-Base interactions energy: -144.484 where: short stacking energy: -66.839 Base-Backbone interact. energy: -0.424 local terms energy: -80.293542 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -215.230950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.230950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.608060 (E_RNA) where: Base-Base interactions energy: -139.993 where: short stacking energy: -51.553 Base-Backbone interact. energy: -0.433 local terms energy: -75.562249 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -217.414751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.414751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.517756 (E_RNA) where: Base-Base interactions energy: -144.128 where: short stacking energy: -62.695 Base-Backbone interact. energy: -0.758 local terms energy: -72.631979 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -192.805805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.805805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.055448 (E_RNA) where: Base-Base interactions energy: -127.170 where: short stacking energy: -43.185 Base-Backbone interact. energy: -0.548 local terms energy: -65.337430 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -6.564 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: 231 Temperature: 1.157143 Total energy: -201.601287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.601287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.666704 (E_RNA) where: Base-Base interactions energy: -134.127 where: short stacking energy: -51.518 Base-Backbone interact. energy: -0.528 local terms energy: -67.011655 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -9.785 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -153.967925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.967925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.372858 (E_RNA) where: Base-Base interactions energy: -109.052 where: short stacking energy: -32.713 Base-Backbone interact. energy: -0.586 local terms energy: -45.734767 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -4.243 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -158.546589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.546589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.594516 (E_RNA) where: Base-Base interactions energy: -106.902 where: short stacking energy: -43.459 Base-Backbone interact. energy: 2.780 local terms energy: -56.472478 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -141.384172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.384172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.345919 (E_RNA) where: Base-Base interactions energy: -96.206 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.708 local terms energy: -47.431910 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -5.887 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 2.962 (S_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: 232 Temperature: 0.900000 Total energy: -220.030792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.030792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.336216 (E_RNA) where: Base-Base interactions energy: -143.580 where: short stacking energy: -61.313 Base-Backbone interact. energy: -0.446 local terms energy: -77.543159 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 1.305 (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: 5 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -220.997038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.997038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.532268 (E_RNA) where: Base-Base interactions energy: -148.136 where: short stacking energy: -62.619 Base-Backbone interact. energy: 0.062 local terms energy: -73.458881 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -218.047119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.361137 (E_RNA) where: Base-Base interactions energy: -139.828 where: short stacking energy: -63.316 Base-Backbone interact. energy: -0.437 local terms energy: -78.096958 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -15.665 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: 232 Temperature: 1.092857 Total energy: -199.133386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.133386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.317634 (E_RNA) where: Base-Base interactions energy: -131.761 where: short stacking energy: -52.911 Base-Backbone interact. energy: 0.292 local terms energy: -67.848708 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -13.671 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: 4 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -202.701615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.701615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.901764 (E_RNA) where: Base-Base interactions energy: -133.447 where: short stacking energy: -52.922 Base-Backbone interact. energy: -0.450 local terms energy: -69.120529 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -166.308732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.308732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.091641 (E_RNA) where: Base-Base interactions energy: -110.049 where: short stacking energy: -31.928 Base-Backbone interact. energy: -1.365 local terms energy: -56.677889 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -144.782402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.782402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.476070 (E_RNA) where: Base-Base interactions energy: -92.252 where: short stacking energy: -31.593 Base-Backbone interact. energy: -0.186 local terms energy: -56.038220 where: bonds (distance) C4'-P energy: -10.477 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -4.964 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: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -126.306609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.306609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.137994 (E_RNA) where: Base-Base interactions energy: -79.897 where: short stacking energy: -14.698 Base-Backbone interact. energy: -1.007 local terms energy: -50.234548 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -225.641224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.641224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.968205 (E_RNA) where: Base-Base interactions energy: -151.712 where: short stacking energy: -71.186 Base-Backbone interact. energy: -0.394 local terms energy: -73.861531 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -16.301 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: 3 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -220.295451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.295451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.566219 (E_RNA) where: Base-Base interactions energy: -145.313 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.087 local terms energy: -75.165826 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -219.006119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.006119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.047950 (E_RNA) where: Base-Base interactions energy: -150.754 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.289 local terms energy: -68.702243 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -205.838191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.838191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.377957 (E_RNA) where: Base-Base interactions energy: -130.024 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.347 local terms energy: -76.007154 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -14.445 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -178.001341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.001341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.430019 (E_RNA) where: Base-Base interactions energy: -125.063 where: short stacking energy: -45.572 Base-Backbone interact. energy: -0.316 local terms energy: -53.051389 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -2.804 tors. eta vs tors. theta energy: -8.596 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -155.198834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.198834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.583427 (E_RNA) where: Base-Base interactions energy: -107.984 where: short stacking energy: -32.995 Base-Backbone interact. energy: -0.791 local terms energy: -48.808778 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -151.018569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.018569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.086453 (E_RNA) where: Base-Base interactions energy: -95.257 where: short stacking energy: -41.822 Base-Backbone interact. energy: -0.037 local terms energy: -59.791533 where: bonds (distance) C4'-P energy: -8.496 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -114.465870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.465870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.616596 (E_RNA) where: Base-Base interactions energy: -67.038 where: short stacking energy: -25.477 Base-Backbone interact. energy: -0.240 local terms energy: -51.338068 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -13.922 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 4.151 (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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -225.695454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.695454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.932661 (E_RNA) where: Base-Base interactions energy: -151.432 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.405 local terms energy: -74.096017 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -9.237 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -210.554932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.554932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.202691 (E_RNA) where: Base-Base interactions energy: -133.858 where: short stacking energy: -55.624 Base-Backbone interact. energy: -0.097 local terms energy: -77.248295 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -230.613634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.613634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.641910 (E_RNA) where: Base-Base interactions energy: -148.414 where: short stacking energy: -61.596 Base-Backbone interact. energy: -0.344 local terms energy: -82.198886 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -208.862053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.862053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.952111 (E_RNA) where: Base-Base interactions energy: -141.700 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.308 local terms energy: -66.969169 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -11.888 Dist. restrs. and SS energy: 0.090 (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: 1 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -198.298474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.298474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.468628 (E_RNA) where: Base-Base interactions energy: -126.980 where: short stacking energy: -53.677 Base-Backbone interact. energy: -0.255 local terms energy: -71.234340 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -151.703017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.703017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.386033 (E_RNA) where: Base-Base interactions energy: -102.035 where: short stacking energy: -36.276 Base-Backbone interact. energy: -0.815 local terms energy: -50.535408 where: bonds (distance) C4'-P energy: -2.668 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 1.683 (S_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: 234 Temperature: 1.285714 Total energy: -149.548912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.548912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.577542 (E_RNA) where: Base-Base interactions energy: -99.367 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.266 local terms energy: -53.943746 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -3.465 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: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -128.494322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.494322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.528209 (E_RNA) where: Base-Base interactions energy: -81.705 where: short stacking energy: -29.420 Base-Backbone interact. energy: -1.835 local terms energy: -50.988782 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -231.971483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.971483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.370175 (E_RNA) where: Base-Base interactions energy: -153.074 where: short stacking energy: -65.218 Base-Backbone interact. energy: -0.511 local terms energy: -78.785591 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -16.541 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: 3 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -215.219802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.219802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.562752 (E_RNA) where: Base-Base interactions energy: -145.420 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.016 local terms energy: -70.126188 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -227.750258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.750258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.335862 (E_RNA) where: Base-Base interactions energy: -144.176 where: short stacking energy: -64.438 Base-Backbone interact. energy: -0.480 local terms energy: -84.187043 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -198.893537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.893537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.081254 (E_RNA) where: Base-Base interactions energy: -139.462 where: short stacking energy: -52.014 Base-Backbone interact. energy: 0.148 local terms energy: -60.541524 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -10.207 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -12.791 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -211.356406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.356406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.476164 (E_RNA) where: Base-Base interactions energy: -137.615 where: short stacking energy: -53.461 Base-Backbone interact. energy: -0.128 local terms energy: -73.733559 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -160.239720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.239720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.148507 (E_RNA) where: Base-Base interactions energy: -107.524 where: short stacking energy: -38.152 Base-Backbone interact. energy: -0.081 local terms energy: -56.543099 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -140.679336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.679336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.719286 (E_RNA) where: Base-Base interactions energy: -103.426 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.512 local terms energy: -39.226295 where: bonds (distance) C4'-P energy: -7.033 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -137.398551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.398551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.631595 (E_RNA) where: Base-Base interactions energy: -88.928 where: short stacking energy: -29.298 Base-Backbone interact. energy: -0.479 local terms energy: -53.225146 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 5.233 (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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -224.770911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.770911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.099944 (E_RNA) where: Base-Base interactions energy: -148.465 where: short stacking energy: -67.067 Base-Backbone interact. energy: 1.505 local terms energy: -78.140770 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -225.980230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.980230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.152857 (E_RNA) where: Base-Base interactions energy: -150.091 where: short stacking energy: -63.097 Base-Backbone interact. energy: -0.513 local terms energy: -75.548950 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -14.237 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: 236 Temperature: 1.028571 Total energy: -209.677974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.677974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.120437 (E_RNA) where: Base-Base interactions energy: -134.793 where: short stacking energy: -55.292 Base-Backbone interact. energy: -0.303 local terms energy: -75.429474 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -12.330 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -214.070505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.070505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.182872 (E_RNA) where: Base-Base interactions energy: -140.010 where: short stacking energy: -60.394 Base-Backbone interact. energy: 3.879 local terms energy: -78.398919 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -203.145646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.145646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.022224 (E_RNA) where: Base-Base interactions energy: -131.533 where: short stacking energy: -59.045 Base-Backbone interact. energy: -0.232 local terms energy: -72.266543 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -148.984110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.984110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.704690 (E_RNA) where: Base-Base interactions energy: -87.947 where: short stacking energy: -39.817 Base-Backbone interact. energy: 0.525 local terms energy: -64.281891 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -7.241 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -150.661988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.661988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.709266 (E_RNA) where: Base-Base interactions energy: -86.595 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.754 local terms energy: -66.360360 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -127.013547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.013547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.360140 (E_RNA) where: Base-Base interactions energy: -78.224 where: short stacking energy: -21.793 Base-Backbone interact. energy: -0.566 local terms energy: -59.002005 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -217.057019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.057019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.963764 (E_RNA) where: Base-Base interactions energy: -146.080 where: short stacking energy: -59.896 Base-Backbone interact. energy: -0.237 local terms energy: -71.646454 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -230.483751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.483751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.763307 (E_RNA) where: Base-Base interactions energy: -155.552 where: short stacking energy: -67.665 Base-Backbone interact. energy: -0.617 local terms energy: -74.594247 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -218.546260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.546260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.598678 (E_RNA) where: Base-Base interactions energy: -142.237 where: short stacking energy: -54.049 Base-Backbone interact. energy: -0.799 local terms energy: -75.562028 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -13.081 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -212.271014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.271014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.946996 (E_RNA) where: Base-Base interactions energy: -141.302 where: short stacking energy: -58.718 Base-Backbone interact. energy: -0.637 local terms energy: -71.007538 where: bonds (distance) C4'-P energy: -8.559 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -201.465709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.465709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.452615 (E_RNA) where: Base-Base interactions energy: -123.537 where: short stacking energy: -53.096 Base-Backbone interact. energy: -0.165 local terms energy: -79.750737 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -175.452532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.452532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.759446 (E_RNA) where: Base-Base interactions energy: -117.025 where: short stacking energy: -41.762 Base-Backbone interact. energy: -0.894 local terms energy: -58.840883 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -10.505 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -7.997 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -171.270879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.270879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.055765 (E_RNA) where: Base-Base interactions energy: -112.469 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.164 local terms energy: -62.422663 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 3.785 (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: 237 Temperature: 1.350000 Total energy: -117.265323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.265323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.495636 (E_RNA) where: Base-Base interactions energy: -76.171 where: short stacking energy: -25.173 Base-Backbone interact. energy: -1.116 local terms energy: -49.208465 where: bonds (distance) C4'-P energy: -6.523 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)